(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol

C18H22O7 — CID 10247286

IUPAC(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C18H22O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,16-17,19-21H,1-4H3/t16-,17-/m0/s1
InChIKeyGNUFQAYMLAQRQN-IRXDYDNUSA-N
MW350.37 g/mol
LogP2.19
Rot. Bonds7

About (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol

(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol (PubChem CID 10247286) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
PubChem CID10247286
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C18H22O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,16-17,19-21H,1-4H3/t16-,17-/m0/s1
InChIKeyGNUFQAYMLAQRQN-IRXDYDNUSA-N
XLogP2.19
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10766574
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
CID 107140464
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
2-(methylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 112514738
2-methoxy-5-[1-(methylamino)propyl]phenol
CID 83830986
2-methoxy-5-[(1S,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenol
CID 71524985

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
The IUPAC name of (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol (CID 10247286) is (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
The canonical SMILES for (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol is COc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
The InChIKey is GNUFQAYMLAQRQN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,16-17,19-21H,1-4H3/t16-,17-/m0/s1.
What are the key properties of (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol has a molecular weight of 350.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol is sourced from PubChem (CID 10247286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).