[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C39H50O8 — CID 90696992

IUPAC[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)Oc3cc(O)cc(C=Cc4ccc(O)cc4)c3)[C@H]21
InChIInChI=1S/C39H50O8/c1-6-39(4,5)38(45)47-35-18-24(2)17-28-12-7-25(3)34(37(28)35)16-15-30(41)21-32(43)23-36(44)46-33-20-27(19-31(42)22-33)9-8-26-10-13-29(40)14-11-26/h7-14,17,19-20,22,24-25,30,32,34-35,37,40-43H,6,15-16,18,21,23H2,1-5H3/t24-,25-,30+,32+,34-,35-,37-/m0/s1
InChIKeyMLLUXJWOPBNRBG-CJBCHGRCSA-N
MW646.82 g/mol
LogP7.21
Rot. Bonds13

About [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 90696992) has the molecular formula C39H50O8 and a molecular weight of 646.82 g/mol. Its IUPAC name is [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID90696992
Molecular FormulaC39H50O8
Molecular Weight646.82 g/mol
Exact Mass646.35
IUPAC Name[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)Oc3cc(O)cc(C=Cc4ccc(O)cc4)c3)[C@H]21
InChIInChI=1S/C39H50O8/c1-6-39(4,5)38(45)47-35-18-24(2)17-28-12-7-25(3)34(37(28)35)16-15-30(41)21-32(43)23-36(44)46-33-20-27(19-31(42)22-33)9-8-26-10-13-29(40)14-11-26/h7-14,17,19-20,22,24-25,30,32,34-35,37,40-43H,6,15-16,18,21,23H2,1-5H3/t24-,25-,30+,32+,34-,35-,37-/m0/s1
InChIKeyMLLUXJWOPBNRBG-CJBCHGRCSA-N
XLogP7.21
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 11048644
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(dimethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59069766
(2S,3S,4S,5R,6S)-6-[(3S,5S)-7-[(1R,2R,6S,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025227
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11753731
[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10304268
[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 123945925
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10164831
(6R,8R)-10-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2-[3-(diaminomethylideneamino)propyl]-6,8-dihydroxy-4-oxodecanoic acid
CID 58329094
[(3R,7S,8S)-8-[(3S,5R)-3,5-dihydroxy-7-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethylamino]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118233157

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 90696992) is [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)Oc3cc(O)cc(C=Cc4ccc(O)cc4)c3)[C@H]21.
What is the InChIKey of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MLLUXJWOPBNRBG-CJBCHGRCSA-N. The full InChI is InChI=1S/C39H50O8/c1-6-39(4,5)38(45)47-35-18-24(2)17-28-12-7-25(3)34(37(28)35)16-15-30(41)21-32(43)23-36(44)46-33-20-27(19-31(42)22-33)9-8-26-10-13-29(40)14-11-26/h7-14,17,19-20,22,24-25,30,32,34-35,37,40-43H,6,15-16,18,21,23H2,1-5H3/t24-,25-,30+,32+,34-,35-,37-/m0/s1.
What are the key properties of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 646.82 g/mol, XLogP of 7.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 90696992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).