(6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

C103H133ClO10 — CID 157084437

IUPAC(6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
SMILESCc1cc2c(cc1Cl)C(c1ccc(C)c(C(C)(C)C)c1)[C@H](CO)[C@@H](CO)C2.Cc1cc2c(cc1O)C[C@H](CO)[C@@H](CO)C2c1ccc(C)c(C(C)(C)C)c1.Cc1ccc(C2c3cc(-c4ccccc4)ccc3C[C@H](CO)[C@H]2CO)cc1C(C)(C)C.Cc1ccc(C2c3cc(OC(C)C)ccc3C[C@H](CO)[C@H]2CO)cc1C(C)(C)C
InChIInChI=1S/C29H34O2.C26H36O3.C24H31ClO2.C24H32O3/c1-19-10-11-23(16-27(19)29(2,3)4)28-25-15-21(20-8-6-5-7-9-20)12-13-22(25)14-24(17-30)26(28)18-31;1-16(2)29-21-10-9-18-11-20(14-27)23(15-28)25(22(18)13-21)19-8-7-17(3)24(12-19)26(4,5)6;1-14-6-7-16(10-21(14)24(3,4)5)23-19-11-22(25)15(2)8-17(19)9-18(12-26)20(23)13-27;1-14-6-7-16(10-21(14)24(3,4)5)23-19-8-15(2)22(27)11-17(19)9-18(12-25)20(23)13-26/h5-13,15-16,24,26,28,30-31H,14,17-18H2,1-4H3;7-10,12-13,16,20,23,25,27-28H,11,14-15H2,1-6H3;6-8,10-11,18,20,23,26-27H,9,12-13H2,1-5H3;6-8,10-11,18,20,23,25-27H,9,12-13H2,1-5H3/t24-,26-,28?;20-,23-,25?;2*18-,20-,23?/m1111/s1
InChIKeyADXSIGHUGVSIOE-HGLSGGDOSA-N
MW1566.64 g/mol
LogP20.22
Rot. Bonds15

About (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

(6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol (PubChem CID 157084437) has the molecular formula C103H133ClO10 and a molecular weight of 1566.64 g/mol. Its IUPAC name is (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name(6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
PubChem CID157084437
Molecular FormulaC103H133ClO10
Molecular Weight1566.64 g/mol
Exact Mass1564.96
IUPAC Name(6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
SMILESCc1cc2c(cc1Cl)C(c1ccc(C)c(C(C)(C)C)c1)[C@H](CO)[C@@H](CO)C2.Cc1cc2c(cc1O)C[C@H](CO)[C@@H](CO)C2c1ccc(C)c(C(C)(C)C)c1.Cc1ccc(C2c3cc(-c4ccccc4)ccc3C[C@H](CO)[C@H]2CO)cc1C(C)(C)C.Cc1ccc(C2c3cc(OC(C)C)ccc3C[C@H](CO)[C@H]2CO)cc1C(C)(C)C
InChIInChI=1S/C29H34O2.C26H36O3.C24H31ClO2.C24H32O3/c1-19-10-11-23(16-27(19)29(2,3)4)28-25-15-21(20-8-6-5-7-9-20)12-13-22(25)14-24(17-30)26(28)18-31;1-16(2)29-21-10-9-18-11-20(14-27)23(15-28)25(22(18)13-21)19-8-7-17(3)24(12-19)26(4,5)6;1-14-6-7-16(10-21(14)24(3,4)5)23-19-11-22(25)15(2)8-17(19)9-18(12-26)20(23)13-27;1-14-6-7-16(10-21(14)24(3,4)5)23-19-8-15(2)22(27)11-17(19)9-18(12-25)20(23)13-26/h5-13,15-16,24,26,28,30-31H,14,17-18H2,1-4H3;7-10,12-13,16,20,23,25,27-28H,11,14-15H2,1-6H3;6-8,10-11,18,20,23,26-27H,9,12-13H2,1-5H3;6-8,10-11,18,20,23,25-27H,9,12-13H2,1-5H3/t24-,26-,28?;20-,23-,25?;2*18-,20-,23?/m1111/s1
InChIKeyADXSIGHUGVSIOE-HGLSGGDOSA-N
XLogP20.22
TPSA191.30 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.64
LogP ≤ 520.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129175850
(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129175851
2-chloro-4-(4-propan-2-yloxyphenyl)phenol
CID 83131131
(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129175902
1-benzyl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 83970438
[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814908
2,5-di(propan-2-yloxy)phenol
CID 57426094
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521043
tert-butyl 2-(4-hydroxy-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 145043069
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
2-methyl-4-(4-phenylphenyl)phenol
CID 83131251

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
The IUPAC name of (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol (CID 157084437) is (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol.
What is the SMILES notation for (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
The canonical SMILES for (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol is Cc1cc2c(cc1Cl)C(c1ccc(C)c(C(C)(C)C)c1)[C@H](CO)[C@@H](CO)C2.Cc1cc2c(cc1O)C[C@H](CO)[C@@H](CO)C2c1ccc(C)c(C(C)(C)C)c1.Cc1ccc(C2c3cc(-c4ccccc4)ccc3C[C@H](CO)[C@H]2CO)cc1C(C)(C)C.Cc1ccc(C2c3cc(OC(C)C)ccc3C[C@H](CO)[C@H]2CO)cc1C(C)(C)C.
What is the InChIKey of (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
The InChIKey is ADXSIGHUGVSIOE-HGLSGGDOSA-N. The full InChI is InChI=1S/C29H34O2.C26H36O3.C24H31ClO2.C24H32O3/c1-19-10-11-23(16-27(19)29(2,3)4)28-25-15-21(20-8-6-5-7-9-20)12-13-22(25)14-24(17-30)26(28)18-31;1-16(2)29-21-10-9-18-11-20(14-27)23(15-28)25(22(18)13-21)19-8-7-17(3)24(12-19)26(4,5)6;1-14-6-7-16(10-21(14)24(3,4)5)23-19-11-22(25)15(2)8-17(19)9-18(12-26)20(23)13-27;1-14-6-7-16(10-21(14)24(3,4)5)23-19-8-15(2)22(27)11-17(19)9-18(12-25)20(23)13-26/h5-13,15-16,24,26,28,30-31H,14,17-18H2,1-4H3;7-10,12-13,16,20,23,25,27-28H,11,14-15H2,1-6H3;6-8,10-11,18,20,23,26-27H,9,12-13H2,1-5H3;6-8,10-11,18,20,23,25-27H,9,12-13H2,1-5H3/t24-,26-,28?;20-,23-,25?;2*18-,20-,23?/m1111/s1.
What are the key properties of (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?
(6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol has a molecular weight of 1566.64 g/mol, XLogP of 20.22, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-5-(3-tert-butyl-4-methylphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-6-chloro-3-(hydroxymethyl)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methanol;[(2S,3S)-4-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-6-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 157084437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).