(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one

C8H14O4 — CID 91061020

IUPAC(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
SMILESCC1OC(=O)[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C8H14O4/c1-4-6(9)3-7(10)5(2)12-8(4)11/h4-7,9-10H,3H2,1-2H3/t4-,5?,6+,7+/m0/s1
InChIKeyARRJWYQYZDYKMK-LMMQKCLSSA-N
MW174.20 g/mol
LogP-0.32
Rot. Bonds

About (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one

(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one (PubChem CID 91061020) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one.

Molecular Properties

Compound Name(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
PubChem CID91061020
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
SMILESCC1OC(=O)[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C8H14O4/c1-4-6(9)3-7(10)5(2)12-8(4)11/h4-7,9-10H,3H2,1-2H3/t4-,5?,6+,7+/m0/s1
InChIKeyARRJWYQYZDYKMK-LMMQKCLSSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
CID 118048937
(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
CID 14780946
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
CID 129171742
4-methoxy-3,5-dimethyloxolan-2-one
CID 88984287
4,6-dihydroxy-3,5,7,9,11,12-hexamethyl-oxacyclododecane-2,10-dione
CID 23397910
4-hydroxy-3-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 85303556
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one?
The IUPAC name of (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one (CID 91061020) is (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one.
What is the SMILES notation for (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one?
The canonical SMILES for (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one is CC1OC(=O)[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one?
The InChIKey is ARRJWYQYZDYKMK-LMMQKCLSSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-6(9)3-7(10)5(2)12-8(4)11/h4-7,9-10H,3H2,1-2H3/t4-,5?,6+,7+/m0/s1.
What are the key properties of (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one?
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one has a molecular weight of 174.20 g/mol, XLogP of -0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one is sourced from PubChem (CID 91061020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).