(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one

C10H16O3 — CID 10976158

IUPAC(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
SMILESC[C@]12CCC(=O)O[C@@H]1CCCCO2
InChIInChI=1S/C10H16O3/c1-10-6-5-9(11)13-8(10)4-2-3-7-12-10/h8H,2-7H2,1H3/t8-,10+/m1/s1
InChIKeyLTPSISACYVXGGL-SCZZXKLOSA-N
MW184.23 g/mol
LogP1.65
Rot. Bonds

About (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one

(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one (PubChem CID 10976158) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
PubChem CID10976158
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
SMILESC[C@]12CCC(=O)O[C@@H]1CCCCO2
InChIInChI=1S/C10H16O3/c1-10-6-5-9(11)13-8(10)4-2-3-7-12-10/h8H,2-7H2,1H3/t8-,10+/m1/s1
InChIKeyLTPSISACYVXGGL-SCZZXKLOSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one with MolForge

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Related Compounds

(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11008347
8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
CID 58800826
9-methyl-1,8-dioxacyclohexadecane-2,7-dione
CID 67348621
7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
CID 71343638
(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one
CID 98512039
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
2-(1,2,2-trimethylcyclooctyl)oxocane
CID 174920418
(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
CID 15379502
9,10-dimethyloxecan-2-one
CID 102227238
(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 124636274

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one?
The IUPAC name of (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one (CID 10976158) is (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one.
What is the SMILES notation for (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one?
The canonical SMILES for (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one is C[C@]12CCC(=O)O[C@@H]1CCCCO2.
What is the InChIKey of (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one?
The InChIKey is LTPSISACYVXGGL-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H16O3/c1-10-6-5-9(11)13-8(10)4-2-3-7-12-10/h8H,2-7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one?
(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one is sourced from PubChem (CID 10976158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).