(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol

C25H32O6 — CID 85473067

IUPAC(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c3c(c2C)CCCC3)cc1
InChIInChI=1S/C25H32O6/c1-14-16(11-15-7-9-17(30-2)10-8-15)12-20(19-6-4-3-5-18(14)19)25-24(29)23(28)22(27)21(13-26)31-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23-,24-,25+/m0/s1
InChIKeyKBFZQEUPAQFMGH-KFEALIJWSA-N
MW428.53 g/mol
LogP1.99
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol (PubChem CID 85473067) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
PubChem CID85473067
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c3c(c2C)CCCC3)cc1
InChIInChI=1S/C25H32O6/c1-14-16(11-15-7-9-17(30-2)10-8-15)12-20(19-6-4-3-5-18(14)19)25-24(29)23(28)22(27)21(13-26)31-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23-,24-,25+/m0/s1
InChIKeyKBFZQEUPAQFMGH-KFEALIJWSA-N
XLogP1.99
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072
(2R,3S,4S,5R,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134137643
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-7-[(4-propylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 135377313
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-8-methyl-3,4-dihydro-2H-chromen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135377175
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[6-[(4-methoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]oxane
CID 71110681
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078292
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078373
2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002325
2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130225974

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol (CID 85473067) is (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol is COc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c3c(c2C)CCCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol?
The InChIKey is KBFZQEUPAQFMGH-KFEALIJWSA-N. The full InChI is InChI=1S/C25H32O6/c1-14-16(11-15-7-9-17(30-2)10-8-15)12-20(19-6-4-3-5-18(14)19)25-24(29)23(28)22(27)21(13-26)31-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23-,24-,25+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol has a molecular weight of 428.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 85473067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).