(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol

C20H30O7 — CID 101141956

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(C[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H30O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h6-9,13,15-24H,2-5,10-11H2,1H3/t13-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyHEARZXNFASLDLW-LAWNSHMXSA-N
MW382.45 g/mol
LogP0.61
Rot. Bonds6

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 101141956) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol
PubChem CID101141956
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(C[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H30O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h6-9,13,15-24H,2-5,10-11H2,1H3/t13-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyHEARZXNFASLDLW-LAWNSHMXSA-N
XLogP0.61
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
CID 69135577
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol
CID 146735029
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25114740

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol (CID 101141956) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol is COc1ccc(C[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is HEARZXNFASLDLW-LAWNSHMXSA-N. The full InChI is InChI=1S/C20H30O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h6-9,13,15-24H,2-5,10-11H2,1H3/t13-,15+,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 382.45 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 101141956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).