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

C20H30O — CID 10469260

IUPAC(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H30O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17H,6,8-10,12-13H2,1-5H3/b15-7+,16-11+/t17-,20-/m1/s1
InChIKeyYETBHHZORHIONL-SYRRJQNTSA-N
MW286.46 g/mol
LogP5.77
Rot. Bonds

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

(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one (PubChem CID 10469260) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one.

Molecular Properties

Compound Name(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
PubChem CID10469260
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H30O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17H,6,8-10,12-13H2,1-5H3/b15-7+,16-11+/t17-,20-/m1/s1
InChIKeyYETBHHZORHIONL-SYRRJQNTSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
The IUPAC name of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one (CID 10469260) is (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one.
What is the SMILES notation for (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
The canonical SMILES for (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
The InChIKey is YETBHHZORHIONL-SYRRJQNTSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17H,6,8-10,12-13H2,1-5H3/b15-7+,16-11+/t17-,20-/m1/s1.
What are the key properties of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one is sourced from PubChem (CID 10469260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).