(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol

C12H26O3 — CID 101070481

IUPAC(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol
SMILESCC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C12H26O3/c1-6-10(13)8(4)12(15)9(5)11(14)7(2)3/h7-15H,6H2,1-5H3/t8-,9-,10-,11-,12+/m0/s1
InChIKeyWOIAKMQCMAYAHE-UHFZAUJKSA-N
MW218.34 g/mol
LogP1.41
Rot. Bonds6

About (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol

(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol (PubChem CID 101070481) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol.

Molecular Properties

Compound Name(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol
PubChem CID101070481
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol
SMILESCC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C12H26O3/c1-6-10(13)8(4)12(15)9(5)11(14)7(2)3/h7-15H,6H2,1-5H3/t8-,9-,10-,11-,12+/m0/s1
InChIKeyWOIAKMQCMAYAHE-UHFZAUJKSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429
2,4-dimethyloctane-3,5-diol
CID 164810304
2,4-dimethyloctane-3,5-diol;scandium
CID 164810303
3-methylhexane-2,4-diol
CID 22245660
(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
magnesium;2-methylpentan-3-ol;dichloride
CID 175030591
2,3-dimethylhexane-1,4-diol
CID 57128275
(3R,4S,5S,7R)-7-methoxy-2,4-dimethyloctane-3,5-diol
CID 131853191
(3S,4R,5S)-2,4-dimethylhept-1-ene-3,5-diol
CID 10997320
5,6,6-trimethylheptane-3,4-diol
CID 139972408
2,3-dimethylbutane;2,4-dimethylhexan-3-ol;2,3-dimethylpentane;ethane
CID 159479339
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol?
The IUPAC name of (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol (CID 101070481) is (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol.
What is the SMILES notation for (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol?
The canonical SMILES for (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol is CC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol?
The InChIKey is WOIAKMQCMAYAHE-UHFZAUJKSA-N. The full InChI is InChI=1S/C12H26O3/c1-6-10(13)8(4)12(15)9(5)11(14)7(2)3/h7-15H,6H2,1-5H3/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol?
(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol has a molecular weight of 218.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol is sourced from PubChem (CID 101070481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).