(4S,8R)-4-hydroxy-8-methyloxocan-2-one

C8H14O3 — CID 11137417

IUPAC(4S,8R)-4-hydroxy-8-methyloxocan-2-one
SMILESC[C@@H]1CCC[C@H](O)CC(=O)O1
InChIInChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyRSPQQWZIZCUGNY-RQJHMYQMSA-N
MW158.20 g/mol
LogP0.85
Rot. Bonds

About (4S,8R)-4-hydroxy-8-methyloxocan-2-one

(4S,8R)-4-hydroxy-8-methyloxocan-2-one (PubChem CID 11137417) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4S,8R)-4-hydroxy-8-methyloxocan-2-one.

Molecular Properties

Compound Name(4S,8R)-4-hydroxy-8-methyloxocan-2-one
PubChem CID11137417
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4S,8R)-4-hydroxy-8-methyloxocan-2-one
SMILESC[C@@H]1CCC[C@H](O)CC(=O)O1
InChIInChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyRSPQQWZIZCUGNY-RQJHMYQMSA-N
XLogP0.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-4-hydroxy-8-methyloxocan-2-one?
The IUPAC name of (4S,8R)-4-hydroxy-8-methyloxocan-2-one (CID 11137417) is (4S,8R)-4-hydroxy-8-methyloxocan-2-one.
What is the SMILES notation for (4S,8R)-4-hydroxy-8-methyloxocan-2-one?
The canonical SMILES for (4S,8R)-4-hydroxy-8-methyloxocan-2-one is C[C@@H]1CCC[C@H](O)CC(=O)O1.
What is the InChIKey of (4S,8R)-4-hydroxy-8-methyloxocan-2-one?
The InChIKey is RSPQQWZIZCUGNY-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (4S,8R)-4-hydroxy-8-methyloxocan-2-one?
(4S,8R)-4-hydroxy-8-methyloxocan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-4-hydroxy-8-methyloxocan-2-one is sourced from PubChem (CID 11137417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).