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

C17H20O2 — CID 139117953

IUPAC(3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one
SMILESC[C@@]12/C=C(/c3ccccc3)CCC(=O)C[C@@H]1COC2
InChIInChI=1S/C17H20O2/c1-17-10-14(13-5-3-2-4-6-13)7-8-16(18)9-15(17)11-19-12-17/h2-6,10,15H,7-9,11-12H2,1H3/b14-10+/t15-,17+/m1/s1
InChIKeyOMCUNZQMKHBRGX-IZMZXHESSA-N
MW256.34 g/mol
LogP3.48
Rot. Bonds1

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

(3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one (PubChem CID 139117953) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one.

Molecular Properties

Compound Name(3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one
PubChem CID139117953
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one
SMILESC[C@@]12/C=C(/c3ccccc3)CCC(=O)C[C@@H]1COC2
InChIInChI=1S/C17H20O2/c1-17-10-14(13-5-3-2-4-6-13)7-8-16(18)9-15(17)11-19-12-17/h2-6,10,15H,7-9,11-12H2,1H3/b14-10+/t15-,17+/m1/s1
InChIKeyOMCUNZQMKHBRGX-IZMZXHESSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59041
3-Phenyloxolane-3-carbaldehyde
CID 91647497
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CID 12869508
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Frequently Asked Questions

What is the IUPAC name of (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one?
The IUPAC name of (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one (CID 139117953) is (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one.
What is the SMILES notation for (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one?
The canonical SMILES for (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one is C[C@@]12/C=C(/c3ccccc3)CCC(=O)C[C@@H]1COC2.
What is the InChIKey of (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one?
The InChIKey is OMCUNZQMKHBRGX-IZMZXHESSA-N. The full InChI is InChI=1S/C17H20O2/c1-17-10-14(13-5-3-2-4-6-13)7-8-16(18)9-15(17)11-19-12-17/h2-6,10,15H,7-9,11-12H2,1H3/b14-10+/t15-,17+/m1/s1.
What are the key properties of (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one?
(3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one has a molecular weight of 256.34 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,9aS)-3a-methyl-5-phenyl-1,3,6,7,9,9a-hexahydrocycloocta[c]furan-8-one is sourced from PubChem (CID 139117953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).