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

C10H22O3 — CID 46849978

IUPAC(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol
SMILESCC(C)[C@H](O)C[C@H](O)[C@@H](O)C(C)C
InChIInChI=1S/C10H22O3/c1-6(2)8(11)5-9(12)10(13)7(3)4/h6-13H,5H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyZWSLQVYMFUDODX-UTLUCORTSA-N
MW190.28 g/mol
LogP0.77
Rot. Bonds5

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

(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol (PubChem CID 46849978) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol.

Molecular Properties

Compound Name(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol
PubChem CID46849978
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol
SMILESCC(C)[C@H](O)C[C@H](O)[C@@H](O)C(C)C
InChIInChI=1S/C10H22O3/c1-6(2)8(11)5-9(12)10(13)7(3)4/h6-13H,5H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyZWSLQVYMFUDODX-UTLUCORTSA-N
XLogP0.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

2,8-dimethyl-4-propan-2-ylnonane-3,5,6-triol
CID 58455255
(3R,5R)-2,7-dimethyloctane-3,5-diol
CID 14895751
(3R,5S)-2-methylheptane-3,5-diol
CID 134975800
(3R)-5-amino-2,7-dimethyloctan-3-ol
CID 167246678
(3S,5S)-5-amino-2,6,6-trimethylheptan-3-ol;hydrochloride
CID 171237157
pentakis(2,4-dimethylpentan-3-ol);methane;(3R)-5-methylhexan-3-ol;(3S)-5-methylhexan-3-ol;5-methylhexan-3-ol;2-methylpentan-3-ol;(3R)-2-methylpentan-3-ol;(3S)-2-methylpentan-3-ol
CID 158783956
(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
CID 59876270
(3R)-4-methylpentane-2,3-diol
CID 59911125
CID 22958281
CID 22958281
5-hydroxy-3,6-dimethylheptanal
CID 91437635
2-methyldodecane-3,4-diol
CID 103456553
2-methyloct-7-ene-3,4-diol
CID 103456684

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol?
The IUPAC name of (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol (CID 46849978) is (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol.
What is the SMILES notation for (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol?
The canonical SMILES for (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol is CC(C)[C@H](O)C[C@H](O)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol?
The InChIKey is ZWSLQVYMFUDODX-UTLUCORTSA-N. The full InChI is InChI=1S/C10H22O3/c1-6(2)8(11)5-9(12)10(13)7(3)4/h6-13H,5H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol?
(3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol has a molecular weight of 190.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2,7-dimethyloctane-3,4,6-triol is sourced from PubChem (CID 46849978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).