(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol

C44H60O8 — CID 172869203

IUPAC(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol
SMILESC[C@H](O)CC[C@@H](Cc1cccc(O)c1)[C@H](Cc1cccc(O)c1)[C@H](C)O.C[C@H](O)CC[C@H](Cc1cccc(O)c1)[C@@H](Cc1cccc(O)c1)[C@H](C)O
InChIInChI=1S/2C22H30O4/c2*1-15(23)9-10-19(11-17-5-3-7-20(25)12-17)22(16(2)24)14-18-6-4-8-21(26)13-18/h2*3-8,12-13,15-16,19,22-26H,9-11,14H2,1-2H3/t15-,16-,19+,22-;15-,16-,19-,22+/m00/s1
InChIKeyIJQGTPVXVREXKV-GRBGQSJYSA-N
MW716.96 g/mol
LogP7.31
Rot. Bonds18

About (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol

(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol (PubChem CID 172869203) has the molecular formula C44H60O8 and a molecular weight of 716.96 g/mol. Its IUPAC name is (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol.

Molecular Properties

Compound Name(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol
PubChem CID172869203
Molecular FormulaC44H60O8
Molecular Weight716.96 g/mol
Exact Mass716.43
IUPAC Name(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol
SMILESC[C@H](O)CC[C@@H](Cc1cccc(O)c1)[C@H](Cc1cccc(O)c1)[C@H](C)O.C[C@H](O)CC[C@H](Cc1cccc(O)c1)[C@@H](Cc1cccc(O)c1)[C@H](C)O
InChIInChI=1S/2C22H30O4/c2*1-15(23)9-10-19(11-17-5-3-7-20(25)12-17)22(16(2)24)14-18-6-4-8-21(26)13-18/h2*3-8,12-13,15-16,19,22-26H,9-11,14H2,1-2H3/t15-,16-,19+,22-;15-,16-,19-,22+/m00/s1
InChIKeyIJQGTPVXVREXKV-GRBGQSJYSA-N
XLogP7.31
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 57.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol with MolForge

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Related Compounds

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CID 55250663
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benzene-1,3-diol;propane-1,2-diol
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CID 163507834

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol?
The IUPAC name of (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol (CID 172869203) is (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol.
What is the SMILES notation for (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol?
The canonical SMILES for (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol is C[C@H](O)CC[C@@H](Cc1cccc(O)c1)[C@H](Cc1cccc(O)c1)[C@H](C)O.C[C@H](O)CC[C@H](Cc1cccc(O)c1)[C@@H](Cc1cccc(O)c1)[C@H](C)O.
What is the InChIKey of (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol?
The InChIKey is IJQGTPVXVREXKV-GRBGQSJYSA-N. The full InChI is InChI=1S/2C22H30O4/c2*1-15(23)9-10-19(11-17-5-3-7-20(25)12-17)22(16(2)24)14-18-6-4-8-21(26)13-18/h2*3-8,12-13,15-16,19,22-26H,9-11,14H2,1-2H3/t15-,16-,19+,22-;15-,16-,19-,22+/m00/s1.
What are the key properties of (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol?
(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol has a molecular weight of 716.96 g/mol, XLogP of 7.31, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol is sourced from PubChem (CID 172869203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).