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

C20H28O2 — CID 44567222

IUPAC(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
SMILESC=C1CC/C=C(\C)CCC2=C(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/h7,13H,4,6,8-12H2,1-3,5H3/b14-7+/t20-/m1/s1
InChIKeyMVHNKCBUOUIONY-CDXDBMBRSA-N
MW300.44 g/mol
LogP4.95
Rot. Bonds1

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

(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione (PubChem CID 44567222) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione.

Molecular Properties

Compound Name(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
PubChem CID44567222
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
SMILESC=C1CC/C=C(\C)CCC2=C(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/h7,13H,4,6,8-12H2,1-3,5H3/b14-7+/t20-/m1/s1
InChIKeyMVHNKCBUOUIONY-CDXDBMBRSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
4-methyl-2-methylidenecyclohept-4-en-1-one
CID 100986645
(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
(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one
CID 164675719
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(1Z,5Z)-1,6-dimethylcycloocta-1,5-diene
CID 5365761
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
CID 131886364
(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
(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
3,7,11-trimethyl-4-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
CID 71424931
ethane;1-methylcyclobutene
CID 91484029
1-methylcyclobutene;sulfane
CID 90109296

Frequently Asked Questions

What is the IUPAC name of (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione?
The IUPAC name of (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) is (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione.
What is the SMILES notation for (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione?
The canonical SMILES for (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione is C=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)CC1=O.
What is the InChIKey of (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione?
The InChIKey is MVHNKCBUOUIONY-CDXDBMBRSA-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/h7,13H,4,6,8-12H2,1-3,5H3/b14-7+/t20-/m1/s1.
What are the key properties of (3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione?
(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione 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,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione is sourced from PubChem (CID 44567222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).