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

C20H30O — CID 162983817

IUPAC(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
SMILESC/C1=C\C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,13-14,18H,6,8-10,12H2,1-5H3/b15-7+,16-11+/t18-,20+/m0/s1
InChIKeySWXHLDKWCYURTN-IHOIXPDASA-N
MW286.46 g/mol
LogP5.63
Rot. Bonds1

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

(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one (PubChem CID 162983817) 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-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one.

Molecular Properties

Compound Name(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
PubChem CID162983817
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
SMILESC/C1=C\C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,13-14,18H,6,8-10,12H2,1-5H3/b15-7+,16-11+/t18-,20+/m0/s1
InChIKeySWXHLDKWCYURTN-IHOIXPDASA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one with MolForge

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Related Compounds

3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
CID 85100807
(3aS,5E,9Z,12aR)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 22297663
(5Z,9Z)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 6518491
8-(1-hydroxyethyl)-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 162935118
(4E,8R,9R,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 163187609
(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 162935126
(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one
CID 42619119
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
CID 171904454
1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
CID 75094485
(4E,8E,11S,12R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(15),4,8-triene
CID 11334785
[(2S)-2-[(1S,3Z,7E,11R,12E,15S)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate
CID 10599418
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866

Frequently Asked Questions

What is the IUPAC name of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The IUPAC name of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one (CID 162983817) is (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one.
What is the SMILES notation for (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The canonical SMILES for (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one is C/C1=C\C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC/C(C)=C/CC1.
What is the InChIKey of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The InChIKey is SWXHLDKWCYURTN-IHOIXPDASA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,13-14,18H,6,8-10,12H2,1-5H3/b15-7+,16-11+/t18-,20+/m0/s1.
What are the key properties of (3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one has a molecular weight of 286.46 g/mol, XLogP of 5.63, 1 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-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one is sourced from PubChem (CID 162983817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).