(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol

C20H26O6 — CID 123830289

IUPAC(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol
SMILESCC(O)C(O)C(c1ccc(O)cc1)[C@@](O)(Cc1ccc(O)cc1)[C@H](C)O
InChIInChI=1S/C20H26O6/c1-12(21)19(25)18(15-5-9-17(24)10-6-15)20(26,13(2)22)11-14-3-7-16(23)8-4-14/h3-10,12-13,18-19,21-26H,11H2,1-2H3/t12?,13-,18?,19?,20+/m0/s1
InChIKeyCLVLIBAEQWQDSE-XMVQIBJHSA-N
MW362.42 g/mol
LogP1.28
Rot. Bonds7

About (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol

(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol (PubChem CID 123830289) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol.

Molecular Properties

Compound Name(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol
PubChem CID123830289
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol
SMILESCC(O)C(O)C(c1ccc(O)cc1)[C@@](O)(Cc1ccc(O)cc1)[C@H](C)O
InChIInChI=1S/C20H26O6/c1-12(21)19(25)18(15-5-9-17(24)10-6-15)20(26,13(2)22)11-14-3-7-16(23)8-4-14/h3-10,12-13,18-19,21-26H,11H2,1-2H3/t12?,13-,18?,19?,20+/m0/s1
InChIKeyCLVLIBAEQWQDSE-XMVQIBJHSA-N
XLogP1.28
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol?
The IUPAC name of (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol (CID 123830289) is (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol.
What is the SMILES notation for (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol?
The canonical SMILES for (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol is CC(O)C(O)C(c1ccc(O)cc1)[C@@](O)(Cc1ccc(O)cc1)[C@H](C)O.
What is the InChIKey of (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol?
The InChIKey is CLVLIBAEQWQDSE-XMVQIBJHSA-N. The full InChI is InChI=1S/C20H26O6/c1-12(21)19(25)18(15-5-9-17(24)10-6-15)20(26,13(2)22)11-14-3-7-16(23)8-4-14/h3-10,12-13,18-19,21-26H,11H2,1-2H3/t12?,13-,18?,19?,20+/m0/s1.
What are the key properties of (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol?
(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol has a molecular weight of 362.42 g/mol, XLogP of 1.28, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol is sourced from PubChem (CID 123830289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).