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

C11H16O2 — CID 10773721

IUPAC(3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC=C(C)[C@H]1CC[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h8-10H,1,3-6H2,2H3/t8-,9+,10+/m0/s1
InChIKeyRBZYULMGBSNEBG-IVZWLZJFSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

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

(3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 10773721) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID10773721
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC=C(C)[C@H]1CC[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h8-10H,1,3-6H2,2H3/t8-,9+,10+/m0/s1
InChIKeyRBZYULMGBSNEBG-IVZWLZJFSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 10773721) is (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C=C(C)[C@H]1CC[C@@H]2COC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is RBZYULMGBSNEBG-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h8-10H,1,3-6H2,2H3/t8-,9+,10+/m0/s1.
What are the key properties of (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aS,6S,7aR)-6-prop-1-en-2-yl-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, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10773721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).