(3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one

C20H32O — CID 10062670

IUPAC(3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one
SMILESCC(C)=C1CC[C@@]2(C)C(=O)C[C@H](C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,16,18H,6,8-13H2,1-5H3/b15-7+/t16-,18-,20-/m1/s1
InChIKeyAMAPASJFIMKPND-ILUKQUFFSA-N
MW288.47 g/mol
LogP5.85
Rot. Bonds

About (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one

(3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one (PubChem CID 10062670) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one.

Molecular Properties

Compound Name(3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one
PubChem CID10062670
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one
SMILESCC(C)=C1CC[C@@]2(C)C(=O)C[C@H](C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,16,18H,6,8-13H2,1-5H3/b15-7+/t16-,18-,20-/m1/s1
InChIKeyAMAPASJFIMKPND-ILUKQUFFSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one?
The IUPAC name of (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one (CID 10062670) is (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one.
What is the SMILES notation for (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one?
The canonical SMILES for (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one is CC(C)=C1CC[C@@]2(C)C(=O)C[C@H](C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one?
The InChIKey is AMAPASJFIMKPND-ILUKQUFFSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,16,18H,6,8-13H2,1-5H3/b15-7+/t16-,18-,20-/m1/s1.
What are the key properties of (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one?
(3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one has a molecular weight of 288.47 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one is sourced from PubChem (CID 10062670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).