(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol

C27H38O7 — CID 163096425

IUPAC(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
SMILESCOc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O
InChIInChI=1S/C27H38O7/c1-32-25-15-19(16-26(33-2)27(25)31)9-12-21(29)17-20(28)11-8-18-10-13-23(30)24(14-18)34-22-6-4-3-5-7-22/h10,13-16,20-22,28-31H,3-9,11-12,17H2,1-2H3/t20-,21-/m0/s1
InChIKeyJVZRELZUOSHMKG-SFTDATJTSA-N
MW474.59 g/mol
LogP4.50
Rot. Bonds12

About (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol

(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol (PubChem CID 163096425) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
PubChem CID163096425
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
SMILESCOc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O
InChIInChI=1S/C27H38O7/c1-32-25-15-19(16-26(33-2)27(25)31)9-12-21(29)17-20(28)11-8-18-10-13-23(30)24(14-18)34-22-6-4-3-5-7-22/h10,13-16,20-22,28-31H,3-9,11-12,17H2,1-2H3/t20-,21-/m0/s1
InChIKeyJVZRELZUOSHMKG-SFTDATJTSA-N
XLogP4.50
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
CID 150070360
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305
4-[(5R)-5-hydroxy-3-pyrrolidin-1-yldodecyl]-2-methoxyphenol
CID 71103181
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol?
The IUPAC name of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol (CID 163096425) is (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol.
What is the SMILES notation for (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol?
The canonical SMILES for (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol is COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O.
What is the InChIKey of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol?
The InChIKey is JVZRELZUOSHMKG-SFTDATJTSA-N. The full InChI is InChI=1S/C27H38O7/c1-32-25-15-19(16-26(33-2)27(25)31)9-12-21(29)17-20(28)11-8-18-10-13-23(30)24(14-18)34-22-6-4-3-5-7-22/h10,13-16,20-22,28-31H,3-9,11-12,17H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol?
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol has a molecular weight of 474.59 g/mol, XLogP of 4.50, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol is sourced from PubChem (CID 163096425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).