(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione

C20H28O2 — CID 11055700

IUPAC(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione
SMILESC=C1CC/C=C(/C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O
InChIInChI=1S/C20H28O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,19H,4,6,8-9,11-12H2,1-3,5H3/b14-7-,16-10-/t19-,20+/m1/s1
InChIKeyAOGLMAUPEFEKHF-XMEHTISYSA-N
MW300.44 g/mol
LogP4.81
Rot. Bonds1

About (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione

(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione (PubChem CID 11055700) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione.

Molecular Properties

Compound Name(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione
PubChem CID11055700
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione
SMILESC=C1CC/C=C(/C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O
InChIInChI=1S/C20H28O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,19H,4,6,8-9,11-12H2,1-3,5H3/b14-7-,16-10-/t19-,20+/m1/s1
InChIKeyAOGLMAUPEFEKHF-XMEHTISYSA-N
XLogP4.81
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 ≤ 54.81
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 (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione with MolForge

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Related Compounds

(9Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
CID 11120133
(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
CID 44567222
(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
CID 162880610
4-methyl-2-methylidenecyclohept-4-en-1-one
CID 100986645
2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol
CID 171120918
(2S)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one
CID 154825558
(1S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-one
CID 177463529
(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 135070558
3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
CID 72740040
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 162852130
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione?
The IUPAC name of (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione (CID 11055700) is (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione.
What is the SMILES notation for (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione?
The canonical SMILES for (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione is C=C1CC/C=C(/C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O.
What is the InChIKey of (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione?
The InChIKey is AOGLMAUPEFEKHF-XMEHTISYSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,19H,4,6,8-9,11-12H2,1-3,5H3/b14-7-,16-10-/t19-,20+/m1/s1.
What are the key properties of (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione?
(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione has a molecular weight of 300.44 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione is sourced from PubChem (CID 11055700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).