(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol

C10H22O5 — CID 89370097

IUPAC(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
SMILESCC(C)(C)[C@H](O)C(O)[C@@H](O)[C@@H](O)CCO
InChIInChI=1S/C10H22O5/c1-10(2,3)9(15)8(14)7(13)6(12)4-5-11/h6-9,11-15H,4-5H2,1-3H3/t6-,7-,8?,9+/m0/s1
InChIKeyYYRIBHJTSAOQOR-HAYPURPSSA-N
MW222.28 g/mol
LogP-1.14
Rot. Bonds5

About (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol

(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol (PubChem CID 89370097) has the molecular formula C10H22O5 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol.

Molecular Properties

Compound Name(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
PubChem CID89370097
Molecular FormulaC10H22O5
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Name(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
SMILESCC(C)(C)[C@H](O)C(O)[C@@H](O)[C@@H](O)CCO
InChIInChI=1S/C10H22O5/c1-10(2,3)9(15)8(14)7(13)6(12)4-5-11/h6-9,11-15H,4-5H2,1-3H3/t6-,7-,8?,9+/m0/s1
InChIKeyYYRIBHJTSAOQOR-HAYPURPSSA-N
XLogP-1.14
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol?
The IUPAC name of (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol (CID 89370097) is (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol.
What is the SMILES notation for (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol?
The canonical SMILES for (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol is CC(C)(C)[C@H](O)C(O)[C@@H](O)[C@@H](O)CCO.
What is the InChIKey of (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol?
The InChIKey is YYRIBHJTSAOQOR-HAYPURPSSA-N. The full InChI is InChI=1S/C10H22O5/c1-10(2,3)9(15)8(14)7(13)6(12)4-5-11/h6-9,11-15H,4-5H2,1-3H3/t6-,7-,8?,9+/m0/s1.
What are the key properties of (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol?
(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol has a molecular weight of 222.28 g/mol, XLogP of -1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol is sourced from PubChem (CID 89370097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).