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

C10H14O2 — CID 101073213

IUPAC(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
SMILESO=C1CC/C=C\[C@@H]2COC[C@@H]2C1
InChIInChI=1S/C10H14O2/c11-10-4-2-1-3-8-6-12-7-9(8)5-10/h1,3,8-9H,2,4-7H2/b3-1-/t8-,9+/m1/s1
InChIKeyHDZGBHMKOQFXNQ-LGSOUNPISA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds

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

(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one (PubChem CID 101073213) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
PubChem CID101073213
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
SMILESO=C1CC/C=C\[C@@H]2COC[C@@H]2C1
InChIInChI=1S/C10H14O2/c11-10-4-2-1-3-8-6-12-7-9(8)5-10/h1,3,8-9H,2,4-7H2/b3-1-/t8-,9+/m1/s1
InChIKeyHDZGBHMKOQFXNQ-LGSOUNPISA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[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
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
(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
CID 139250211
(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250217
8-Oxabicyclo[4.3.2]undec-10-en-3-one
CID 68361209
(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
(4Z,6S,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
CID 10081328
(3aR,4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
CID 10420146
(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one
CID 11424327

Frequently Asked Questions

What is the IUPAC name of (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one?
The IUPAC name of (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one (CID 101073213) is (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one.
What is the SMILES notation for (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one?
The canonical SMILES for (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one is O=C1CC/C=C\[C@@H]2COC[C@@H]2C1.
What is the InChIKey of (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one?
The InChIKey is HDZGBHMKOQFXNQ-LGSOUNPISA-N. The full InChI is InChI=1S/C10H14O2/c11-10-4-2-1-3-8-6-12-7-9(8)5-10/h1,3,8-9H,2,4-7H2/b3-1-/t8-,9+/m1/s1.
What are the key properties of (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one?
(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one is sourced from PubChem (CID 101073213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).