(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol

C10H22O3 — CID 88965290

IUPAC(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
SMILESC[C@H](CO)[C@H](O)[C@H](O)CC(C)(C)C
InChIInChI=1S/C10H22O3/c1-7(6-11)9(13)8(12)5-10(2,3)4/h7-9,11-13H,5-6H2,1-4H3/t7-,8-,9+/m1/s1
InChIKeySJXNWBRSPUCUFP-HLTSFMKQSA-N
MW190.28 g/mol
LogP0.77
Rot. Bonds4

About (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol

(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol (PubChem CID 88965290) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
PubChem CID88965290
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
SMILESC[C@H](CO)[C@H](O)[C@H](O)CC(C)(C)C
InChIInChI=1S/C10H22O3/c1-7(6-11)9(13)8(12)5-10(2,3)4/h7-9,11-13H,5-6H2,1-4H3/t7-,8-,9+/m1/s1
InChIKeySJXNWBRSPUCUFP-HLTSFMKQSA-N
XLogP0.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4R,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol;(2R,3S,4S)-2,6,6-trimethylheptane-1,3,4-triol;(2S,3R,4S,5R)-3,7,7-trimethyloctane-1,2,4,5-tetrol
CID 159414680
(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol
CID 58201913
(2S,3R,4S,5R)-7,7-dimethyloctane-2,3,4,5-tetrol
CID 58202019
(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
2,6-dimethylheptane-1,3,4-triol
CID 123372157
2-methylheptane-1,3,4,6-tetrol
CID 57029601
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(2R,3R,4S,7R,8S)-2,7-dimethylnonane-1,3,4,8-tetrol
CID 162900215
(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 158494943
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
(2R)-4,4-dimethylpentan-2-ol
CID 7014873

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol?
The IUPAC name of (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol (CID 88965290) is (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol.
What is the SMILES notation for (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol?
The canonical SMILES for (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol is C[C@H](CO)[C@H](O)[C@H](O)CC(C)(C)C.
What is the InChIKey of (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol?
The InChIKey is SJXNWBRSPUCUFP-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H22O3/c1-7(6-11)9(13)8(12)5-10(2,3)4/h7-9,11-13H,5-6H2,1-4H3/t7-,8-,9+/m1/s1.
What are the key properties of (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol?
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol has a molecular weight of 190.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol is sourced from PubChem (CID 88965290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).