(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde

C20H28O2 — CID 164620992

IUPAC(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C=O)CC[C@H]12
InChIInChI=1S/C20H28O2/c1-14(2)19-17-9-8-16(13-21)7-5-6-15(3)10-11-20(17,4)12-18(19)22/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3/b15-10+,16-7-/t17-,20-/m1/s1
InChIKeySVDXJBCNVGUNPY-ZTHPXSDRSA-N
MW300.44 g/mol
LogP4.95
Rot. Bonds1

About (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde

(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde (PubChem CID 164620992) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde.

Molecular Properties

Compound Name(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde
PubChem CID164620992
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C=O)CC[C@H]12
InChIInChI=1S/C20H28O2/c1-14(2)19-17-9-8-16(13-21)7-5-6-15(3)10-11-20(17,4)12-18(19)22/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3/b15-10+,16-7-/t17-,20-/m1/s1
InChIKeySVDXJBCNVGUNPY-ZTHPXSDRSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde?
The IUPAC name of (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde (CID 164620992) is (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde.
What is the SMILES notation for (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde?
The canonical SMILES for (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C=O)CC[C@H]12.
What is the InChIKey of (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde?
The InChIKey is SVDXJBCNVGUNPY-ZTHPXSDRSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)19-17-9-8-16(13-21)7-5-6-15(3)10-11-20(17,4)12-18(19)22/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3/b15-10+,16-7-/t17-,20-/m1/s1.
What are the key properties of (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde?
(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde has a molecular weight of 300.44 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde is sourced from PubChem (CID 164620992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).