(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione

C20H30O2 — CID 23426995

IUPAC(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione
SMILESCC(C)=C1C(=O)C[C@]2(C)C(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)11-18(22)20(16,5)12-17(19)21/h7,15-16H,6,8-12H2,1-5H3/b14-7+/t15-,16-,20-/m0/s1
InChIKeyGRWHYYURDARQCI-NDOHKFJASA-N
MW302.46 g/mol
LogP5.03
Rot. Bonds

About (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione

(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione (PubChem CID 23426995) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione.

Molecular Properties

Compound Name(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione
PubChem CID23426995
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione
SMILESCC(C)=C1C(=O)C[C@]2(C)C(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)11-18(22)20(16,5)12-17(19)21/h7,15-16H,6,8-12H2,1-5H3/b14-7+/t15-,16-,20-/m0/s1
InChIKeyGRWHYYURDARQCI-NDOHKFJASA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione with MolForge

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Related Compounds

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Npc246622
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(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
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Cryptocapsone
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Capsorubinidione
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Hypoestenone
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(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione
CID 15377905

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione?
The IUPAC name of (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione (CID 23426995) is (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione.
What is the SMILES notation for (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione?
The canonical SMILES for (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione is CC(C)=C1C(=O)C[C@]2(C)C(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H]12.
What is the InChIKey of (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione?
The InChIKey is GRWHYYURDARQCI-NDOHKFJASA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)11-18(22)20(16,5)12-17(19)21/h7,15-16H,6,8-12H2,1-5H3/b14-7+/t15-,16-,20-/m0/s1.
What are the key properties of (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione?
(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione has a molecular weight of 302.46 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione is sourced from PubChem (CID 23426995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).