(1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione

C20H30O2 — CID 10357585

IUPAC(1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione
SMILESC/C1=C/C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC/C(C)=C\CC1
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/h7,11,13,16,19H,6,8-10,12H2,1-5H3/b14-7-,15-11-/t16-,19-,20-/m1/s1
InChIKeyKPAMHMMBEADFDP-PTVTUDBTSA-N
MW302.46 g/mol
LogP4.89
Rot. Bonds1

About (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione

(1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione (PubChem CID 10357585) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione.

Molecular Properties

Compound Name(1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione
PubChem CID10357585
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione
SMILESC/C1=C/C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC/C(C)=C\CC1
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/h7,11,13,16,19H,6,8-10,12H2,1-5H3/b14-7-,15-11-/t16-,19-,20-/m1/s1
InChIKeyKPAMHMMBEADFDP-PTVTUDBTSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione?
The IUPAC name of (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione (CID 10357585) is (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione.
What is the SMILES notation for (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione?
The canonical SMILES for (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione is C/C1=C/C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC/C(C)=C\CC1.
What is the InChIKey of (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione?
The InChIKey is KPAMHMMBEADFDP-PTVTUDBTSA-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/h7,11,13,16,19H,6,8-10,12H2,1-5H3/b14-7-,15-11-/t16-,19-,20-/m1/s1.
What are the key properties of (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione?
(1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione has a molecular weight of 302.46 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5Z,9Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-1H-cyclopenta[11]annulene-2,4-dione is sourced from PubChem (CID 10357585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).