(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one

C15H20O3 — CID 15529986

IUPAC(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one
SMILESC=C(OC)[C@]12C=CC[C@H]3CCCC[C@@]31OC(=O)C2
InChIInChI=1S/C15H20O3/c1-11(17-2)14-8-5-7-12-6-3-4-9-15(12,14)18-13(16)10-14/h5,8,12H,1,3-4,6-7,9-10H2,2H3/t12-,14-,15-/m1/s1
InChIKeyVVBIRJNXPYKMPP-BPLDGKMQSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds2

About (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one

(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one (PubChem CID 15529986) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one
PubChem CID15529986
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one
SMILESC=C(OC)[C@]12C=CC[C@H]3CCCC[C@@]31OC(=O)C2
InChIInChI=1S/C15H20O3/c1-11(17-2)14-8-5-7-12-6-3-4-9-15(12,14)18-13(16)10-14/h5,8,12H,1,3-4,6-7,9-10H2,2H3/t12-,14-,15-/m1/s1
InChIKeyVVBIRJNXPYKMPP-BPLDGKMQSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one?
The IUPAC name of (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one (CID 15529986) is (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one.
What is the SMILES notation for (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one?
The canonical SMILES for (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one is C=C(OC)[C@]12C=CC[C@H]3CCCC[C@@]31OC(=O)C2.
What is the InChIKey of (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one?
The InChIKey is VVBIRJNXPYKMPP-BPLDGKMQSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(17-2)14-8-5-7-12-6-3-4-9-15(12,14)18-13(16)10-14/h5,8,12H,1,3-4,6-7,9-10H2,2H3/t12-,14-,15-/m1/s1.
What are the key properties of (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one?
(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one is sourced from PubChem (CID 15529986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).