(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol

C18H22O6 — CID 10664426

IUPAC(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
SMILESCOc1cc([C@@H](O)[C@H](CCO)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C18H22O6/c1-23-16-9-11(3-5-14(16)20)13(7-8-19)18(22)12-4-6-15(21)17(10-12)24-2/h3-6,9-10,13,18-22H,7-8H2,1-2H3/t13-,18-/m1/s1
InChIKeyBTDSROBJFNXBKX-FZKQIMNGSA-N
MW334.37 g/mol
LogP2.31
Rot. Bonds7

About (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol

(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol (PubChem CID 10664426) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
PubChem CID10664426
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
SMILESCOc1cc([C@@H](O)[C@H](CCO)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C18H22O6/c1-23-16-9-11(3-5-14(16)20)13(7-8-19)18(22)12-4-6-15(21)17(10-12)24-2/h3-6,9-10,13,18-22H,7-8H2,1-2H3/t13-,18-/m1/s1
InChIKeyBTDSROBJFNXBKX-FZKQIMNGSA-N
XLogP2.31
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
4-(1-hydroxy-2,3,3-trimethylbutyl)-2-methoxyphenol
CID 58361160
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
4-(2-amino-1-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 55112135
4-[1-(1-hydroxypentan-3-ylamino)ethyl]-2-methoxyphenol
CID 113495587
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
(1S,2S)-2-[4-[(1S,2R)-1-ethoxy-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 134138216
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 102053672

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol?
The IUPAC name of (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol (CID 10664426) is (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol.
What is the SMILES notation for (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol?
The canonical SMILES for (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol is COc1cc([C@@H](O)[C@H](CCO)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol?
The InChIKey is BTDSROBJFNXBKX-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H22O6/c1-23-16-9-11(3-5-14(16)20)13(7-8-19)18(22)12-4-6-15(21)17(10-12)24-2/h3-6,9-10,13,18-22H,7-8H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol?
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol has a molecular weight of 334.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol is sourced from PubChem (CID 10664426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).