(3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione

C21H32O3 — CID 135036446

IUPAC(3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione
SMILESCC(C)=CCC[C@@H](C)C1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@@]3(C)CC[C@]12C
InChIInChI=1S/C21H32O3/c1-13(2)7-6-8-14(3)15-11-17(22)19-16-12-18(23)24-21(16,5)10-9-20(15,19)4/h7,14-16,19H,6,8-12H2,1-5H3/t14-,15?,16-,19+,20-,21+/m1/s1
InChIKeyFRMFIMICAKMOEO-MRBFGBLDSA-N
MW332.48 g/mol
LogP4.70
Rot. Bonds4

About (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione

(3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione (PubChem CID 135036446) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione
PubChem CID135036446
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione
SMILESCC(C)=CCC[C@@H](C)C1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@@]3(C)CC[C@]12C
InChIInChI=1S/C21H32O3/c1-13(2)7-6-8-14(3)15-11-17(22)19-16-12-18(23)24-21(16,5)10-9-20(15,19)4/h7,14-16,19H,6,8-12H2,1-5H3/t14-,15?,16-,19+,20-,21+/m1/s1
InChIKeyFRMFIMICAKMOEO-MRBFGBLDSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione (CID 135036446) is (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione is CC(C)=CCC[C@@H](C)C1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@@]3(C)CC[C@]12C.
What is the InChIKey of (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione?
The InChIKey is FRMFIMICAKMOEO-MRBFGBLDSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)7-6-8-14(3)15-11-17(22)19-16-12-18(23)24-21(16,5)10-9-20(15,19)4/h7,14-16,19H,6,8-12H2,1-5H3/t14-,15?,16-,19+,20-,21+/m1/s1.
What are the key properties of (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione?
(3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione has a molecular weight of 332.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione is sourced from PubChem (CID 135036446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).