(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol

C27H38O8 — CID 162931201

IUPAC(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
SMILESCOc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OCO)c1O
InChIInChI=1S/C27H38O8/c1-33-25-14-19(15-26(27(25)32)34-17-28)8-11-21(30)16-20(29)10-7-18-9-12-23(31)24(13-18)35-22-5-3-2-4-6-22/h9,12-15,20-22,28-32H,2-8,10-11,16-17H2,1H3/t20-,21-/m0/s1
InChIKeyQBLXRJJAMYEPQM-SFTDATJTSA-N
MW490.59 g/mol
LogP3.82
Rot. Bonds13

About (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol

(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol (PubChem CID 162931201) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
PubChem CID162931201
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
SMILESCOc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OCO)c1O
InChIInChI=1S/C27H38O8/c1-33-25-14-19(15-26(27(25)32)34-17-28)8-11-21(30)16-20(29)10-7-18-9-12-23(31)24(13-18)35-22-5-3-2-4-6-22/h9,12-15,20-22,28-32H,2-8,10-11,16-17H2,1H3/t20-,21-/m0/s1
InChIKeyQBLXRJJAMYEPQM-SFTDATJTSA-N
XLogP3.82
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol
CID 162833583
(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
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol?
The IUPAC name of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol (CID 162931201) is (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol.
What is the SMILES notation for (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol?
The canonical SMILES for (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol is COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OCO)c1O.
What is the InChIKey of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol?
The InChIKey is QBLXRJJAMYEPQM-SFTDATJTSA-N. The full InChI is InChI=1S/C27H38O8/c1-33-25-14-19(15-26(27(25)32)34-17-28)8-11-21(30)16-20(29)10-7-18-9-12-23(31)24(13-18)35-22-5-3-2-4-6-22/h9,12-15,20-22,28-32H,2-8,10-11,16-17H2,1H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol?
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol has a molecular weight of 490.59 g/mol, XLogP of 3.82, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol is sourced from PubChem (CID 162931201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).