(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one

C20H30O — CID 177418332

IUPAC(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)C/C=C(/C)CC/C=C(/C)C(=O)C[C@@H]12
InChIInChI=1S/C20H30O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)19(21)13-18(17)20/h8-9,17-18H,1,6-7,10-13H2,2-5H3/b15-9-,16-8-/t17-,18-,20-/m0/s1
InChIKeyQWFVFRAHUCTMJX-ZUSAKSJKSA-N
MW286.46 g/mol
LogP5.63
Rot. Bonds1

About (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one

(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one (PubChem CID 177418332) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one.

Molecular Properties

Compound Name(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
PubChem CID177418332
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)C/C=C(/C)CC/C=C(/C)C(=O)C[C@@H]12
InChIInChI=1S/C20H30O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)19(21)13-18(17)20/h8-9,17-18H,1,6-7,10-13H2,2-5H3/b15-9-,16-8-/t17-,18-,20-/m0/s1
InChIKeyQWFVFRAHUCTMJX-ZUSAKSJKSA-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 (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one?
The IUPAC name of (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one (CID 177418332) is (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one.
What is the SMILES notation for (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one?
The canonical SMILES for (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one is C=C(C)[C@@H]1CC[C@]2(C)C/C=C(/C)CC/C=C(/C)C(=O)C[C@@H]12.
What is the InChIKey of (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one?
The InChIKey is QWFVFRAHUCTMJX-ZUSAKSJKSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)19(21)13-18(17)20/h8-9,17-18H,1,6-7,10-13H2,2-5H3/b15-9-,16-8-/t17-,18-,20-/m0/s1.
What are the key properties of (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one?
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-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 (1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one is sourced from PubChem (CID 177418332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).