(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one

C11H16O2 — CID 139250211

IUPAC(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
SMILESC[C@]12COC[C@H]1/C=C\CCC(=O)C2
InChIInChI=1S/C11H16O2/c1-11-6-10(12)5-3-2-4-9(11)7-13-8-11/h2,4,9H,3,5-8H2,1H3/b4-2-/t9-,11+/m1/s1
InChIKeyXIOOTBDGQMUUJB-BOVAPDGDSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds

About (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one

(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one (PubChem CID 139250211) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
PubChem CID139250211
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
SMILESC[C@]12COC[C@H]1/C=C\CCC(=O)C2
InChIInChI=1S/C11H16O2/c1-11-6-10(12)5-3-2-4-9(11)7-13-8-11/h2,4,9H,3,5-8H2,1H3/b4-2-/t9-,11+/m1/s1
InChIKeyXIOOTBDGQMUUJB-BOVAPDGDSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one with MolForge

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Related Compounds

4-(3-oxobutyl)-3-[(E)-prop-1-enyl]tetrahydrofuran-2-one
CID 86573696
(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
CID 101073213
trans-7-Methoxymethyl-2-menthen-6-one
CID 129802683
(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
CID 134924933
(3aR,8Z,9aS)-9a-methyl-1,3,3a,4,6,7-hexahydrocycloocta[c]furan-5-one
CID 139250210
(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250217
(1Z,3S,7R,11S)-7-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519724
1-[2-(2-Methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369062
1-[2-(2-Methoxyethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369556
1-[2-(2-Methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370018
(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one
CID 122546436
(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one
CID 155456381

Frequently Asked Questions

What is the IUPAC name of (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one?
The IUPAC name of (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one (CID 139250211) is (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one.
What is the SMILES notation for (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one?
The canonical SMILES for (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one is C[C@]12COC[C@H]1/C=C\CCC(=O)C2.
What is the InChIKey of (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one?
The InChIKey is XIOOTBDGQMUUJB-BOVAPDGDSA-N. The full InChI is InChI=1S/C11H16O2/c1-11-6-10(12)5-3-2-4-9(11)7-13-8-11/h2,4,9H,3,5-8H2,1H3/b4-2-/t9-,11+/m1/s1.
What are the key properties of (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one?
(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one is sourced from PubChem (CID 139250211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).