(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol

C13H20O6 — CID 159388961

IUPAC(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C13H20O6/c14-7-10(16)12(18)13(19)11(17)9(15)6-8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9?,10-,11-,12-,13-/m0/s1
InChIKeyDJDIILGJVQYTGX-BGZSDMPXSA-N
MW272.30 g/mol
LogP-1.97
Rot. Bonds7

About (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol

(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol (PubChem CID 159388961) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
PubChem CID159388961
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C13H20O6/c14-7-10(16)12(18)13(19)11(17)9(15)6-8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9?,10-,11-,12-,13-/m0/s1
InChIKeyDJDIILGJVQYTGX-BGZSDMPXSA-N
XLogP-1.97
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol
CID 11111703
(2R,3R,4R,5S)-24-phenyltetracosane-1,2,3,4,5,6-hexol
CID 142718229
(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
CID 90850426
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(2R,3R,4R,5S)-6-[benzyl(deuterio)amino]hexane-1,2,3,4,5-pentol
CID 141022283
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
3-methoxy-4-phenylbutane-1,2-diol
CID 139743448

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol (CID 159388961) is (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol is OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)Cc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol?
The InChIKey is DJDIILGJVQYTGX-BGZSDMPXSA-N. The full InChI is InChI=1S/C13H20O6/c14-7-10(16)12(18)13(19)11(17)9(15)6-8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9?,10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol?
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol has a molecular weight of 272.30 g/mol, XLogP of -1.97, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 159388961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).