(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C11H16O2 — CID 139266003

IUPAC(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC=CC[C@@H]1CCC[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C11H16O2/c1-2-4-8-5-3-6-9-7-13-11(12)10(8)9/h2,8-10H,1,3-7H2/t8-,9+,10+/m1/s1
InChIKeyXCLNMQLVCZUNEY-UTLUCORTSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds2

About (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 139266003) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID139266003
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC=CC[C@@H]1CCC[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C11H16O2/c1-2-4-8-5-3-6-9-7-13-11(12)10(8)9/h2,8-10H,1,3-7H2/t8-,9+,10+/m1/s1
InChIKeyXCLNMQLVCZUNEY-UTLUCORTSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 10560670
cis-(1S,2R)-2-prop-2-enylcyclopentan-1-amine
CID 52897209
(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 11369911
5-methyl-3-prop-2-enyloxan-2-one
CID 123319317
(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 53362983
4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 14344492
(2-prop-2-enylcyclopropyl)cyclopentane
CID 154518505
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
5-ethenyl-3-hydroxy-4-prop-2-enyloxan-2-one
CID 130145291
cis-(1R,2S)-2-prop-2-enylcyclohexan-1-amine
CID 12910257
(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 143708510

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 139266003) is (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C=CC[C@@H]1CCC[C@H]2COC(=O)[C@@H]12.
What is the InChIKey of (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is XCLNMQLVCZUNEY-UTLUCORTSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-4-8-5-3-6-9-7-13-11(12)10(8)9/h2,8-10H,1,3-7H2/t8-,9+,10+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 139266003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).