(2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol

C9H20O3 — CID 10487509

IUPAC(2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol
SMILESC[C@H](C[C@H](C)[C@@H](C)O)[C@H](O)CO
InChIInChI=1S/C9H20O3/c1-6(8(3)11)4-7(2)9(12)5-10/h6-12H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyPEWTULXJQDARSA-JQCXWYLXSA-N
MW176.26 g/mol
LogP0.38
Rot. Bonds5

About (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol

(2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol (PubChem CID 10487509) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol
PubChem CID10487509
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name(2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol
SMILESC[C@H](C[C@H](C)[C@@H](C)O)[C@H](O)CO
InChIInChI=1S/C9H20O3/c1-6(8(3)11)4-7(2)9(12)5-10/h6-12H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyPEWTULXJQDARSA-JQCXWYLXSA-N
XLogP0.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-1,2,6-hexanetriol
CID 256067
6-Methylheptane-1,2,3,4,5-pentaol
CID 139585913
2,4-Diethyloctane-1,5-diol
CID 3024226
(2S,3R,6S)-3,7-dimethyloctane-1,2,6,7-tetrol
CID 162985638
(2S,6R,7S)-6-Methylnonane-2,7-diol
CID 163089982
2-Ethyl-1,6-hexanediol
CID 14859
3,7-Dimethyl-1,6,7-octanetriol
CID 10997817
1,5-Hexanediol, 2-ethyl-
CID 12039713
4-Ethyl-1,5-hexanediol
CID 54383708
4,5-Decanediol, 6-ethyl-
CID 549928
5-Ethylheptane-1,5-diol
CID 15620768
4-Methyl-1,5-hexanediol
CID 14294912

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol?
The IUPAC name of (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol (CID 10487509) is (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol.
What is the SMILES notation for (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol?
The canonical SMILES for (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol is C[C@H](C[C@H](C)[C@@H](C)O)[C@H](O)CO.
What is the InChIKey of (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol?
The InChIKey is PEWTULXJQDARSA-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H20O3/c1-6(8(3)11)4-7(2)9(12)5-10/h6-12H,4-5H2,1-3H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol?
(2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol has a molecular weight of 176.26 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-3,5-dimethylheptane-1,2,6-triol is sourced from PubChem (CID 10487509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).