(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one

C16H24O3 — CID 11448455

IUPAC(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)CC[C@]3(OC)OCC[C@@H]3[C@@H]12
InChIInChI=1S/C16H24O3/c1-10(2)11-9-13(17)15(3)6-7-16(18-4)12(14(11)15)5-8-19-16/h11-12,14H,1,5-9H2,2-4H3/t11-,12-,14-,15+,16+/m1/s1
InChIKeyRUOWOJAVUPTFEA-HPCJDURASA-N
MW264.36 g/mol
LogP2.95
Rot. Bonds2

About (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one

(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one (PubChem CID 11448455) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
PubChem CID11448455
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)CC[C@]3(OC)OCC[C@@H]3[C@@H]12
InChIInChI=1S/C16H24O3/c1-10(2)11-9-13(17)15(3)6-7-16(18-4)12(14(11)15)5-8-19-16/h11-12,14H,1,5-9H2,2-4H3/t11-,12-,14-,15+,16+/m1/s1
InChIKeyRUOWOJAVUPTFEA-HPCJDURASA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
The IUPAC name of (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one (CID 11448455) is (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one.
What is the SMILES notation for (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
The canonical SMILES for (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one is C=C(C)[C@H]1CC(=O)[C@]2(C)CC[C@]3(OC)OCC[C@@H]3[C@@H]12.
What is the InChIKey of (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
The InChIKey is RUOWOJAVUPTFEA-HPCJDURASA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)11-9-13(17)15(3)6-7-16(18-4)12(14(11)15)5-8-19-16/h11-12,14H,1,5-9H2,2-4H3/t11-,12-,14-,15+,16+/m1/s1.
What are the key properties of (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one has a molecular weight of 264.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one is sourced from PubChem (CID 11448455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).