(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol

C22H30O10 — CID 162905725

IUPAC(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
SMILESCOc1cc([C@@H](O)[C@H](CO)[C@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C22H30O10/c1-29-15-5-11(6-16(30-2)21(15)27)19(25)13(9-23)14(10-24)20(26)12-7-17(31-3)22(28)18(8-12)32-4/h5-8,13-14,19-20,23-28H,9-10H2,1-4H3/t13-,14+,19-,20-/m1/s1
InChIKeyNCFWFZYVJFWRFY-RYMBOPBQSA-N
MW454.47 g/mol
LogP1.12
Rot. Bonds11

About (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol

(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol (PubChem CID 162905725) has the molecular formula C22H30O10 and a molecular weight of 454.47 g/mol. Its IUPAC name is (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
PubChem CID162905725
Molecular FormulaC22H30O10
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
SMILESCOc1cc([C@@H](O)[C@H](CO)[C@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C22H30O10/c1-29-15-5-11(6-16(30-2)21(15)27)19(25)13(9-23)14(10-24)20(26)12-7-17(31-3)22(28)18(8-12)32-4/h5-8,13-14,19-20,23-28H,9-10H2,1-4H3/t13-,14+,19-,20-/m1/s1
InChIKeyNCFWFZYVJFWRFY-RYMBOPBQSA-N
XLogP1.12
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 13365635
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 162917938
(1R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one
CID 163006112
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
CID 46834546
4-(1-bromoethyl)-2,6-dimethoxyphenol
CID 134832276
2,6-dimethoxy-4-[(1R)-1-methoxyethyl]phenol
CID 155387777
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
4-[(1S,2S)-2-hydroxy-1-methoxypropyl]-2,6-dimethoxyphenol
CID 122207108

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol?
The IUPAC name of (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol (CID 162905725) is (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol is COc1cc([C@@H](O)[C@H](CO)[C@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.
What is the InChIKey of (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol?
The InChIKey is NCFWFZYVJFWRFY-RYMBOPBQSA-N. The full InChI is InChI=1S/C22H30O10/c1-29-15-5-11(6-16(30-2)21(15)27)19(25)13(9-23)14(10-24)20(26)12-7-17(31-3)22(28)18(8-12)32-4/h5-8,13-14,19-20,23-28H,9-10H2,1-4H3/t13-,14+,19-,20-/m1/s1.
What are the key properties of (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol?
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol has a molecular weight of 454.47 g/mol, XLogP of 1.12, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 162905725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).