(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione

C16H20O3 — CID 10890632

IUPAC(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione
SMILESCC(C)=C1C(C)=C2CCCC[C@H]2[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C16H20O3/c1-8(2)12-9(3)10-6-4-5-7-11(10)13-14(12)16(18)19-15(13)17/h11,13-14H,4-7H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeyFADIPBCZIDCFQT-BNOWGMLFSA-N
MW260.33 g/mol
LogP3.16
Rot. Bonds

About (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione

(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione (PubChem CID 10890632) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione
PubChem CID10890632
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione
SMILESCC(C)=C1C(C)=C2CCCC[C@H]2[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C16H20O3/c1-8(2)12-9(3)10-6-4-5-7-11(10)13-14(12)16(18)19-15(13)17/h11,13-14H,4-7H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeyFADIPBCZIDCFQT-BNOWGMLFSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The IUPAC name of (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione (CID 10890632) is (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione is CC(C)=C1C(C)=C2CCCC[C@H]2[C@H]2C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The InChIKey is FADIPBCZIDCFQT-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H20O3/c1-8(2)12-9(3)10-6-4-5-7-11(10)13-14(12)16(18)19-15(13)17/h11,13-14H,4-7H2,1-3H3/t11-,13-,14+/m1/s1.
What are the key properties of (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione?
(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione has a molecular weight of 260.33 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 10890632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).