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

C20H30O2 — CID 70675879

IUPAC(1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(/C)CC[C@H](O)/C(C)=C/C[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10-,15-7+/t16-,17+,18+,20-/m1/s1
InChIKeyCRLWWIJCRZSNJO-QPOZWPOVSA-N
MW302.46 g/mol
LogP4.60
Rot. Bonds1

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

(1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one (PubChem CID 70675879) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one.

Molecular Properties

Compound Name(1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one
PubChem CID70675879
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(/C)CC[C@H](O)/C(C)=C/C[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10-,15-7+/t16-,17+,18+,20-/m1/s1
InChIKeyCRLWWIJCRZSNJO-QPOZWPOVSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one?
The IUPAC name of (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one (CID 70675879) is (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one.
What is the SMILES notation for (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one?
The canonical SMILES for (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one is C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(/C)CC[C@H](O)/C(C)=C/C[C@@H]12.
What is the InChIKey of (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one?
The InChIKey is CRLWWIJCRZSNJO-QPOZWPOVSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10-,15-7+/t16-,17+,18+,20-/m1/s1.
What are the key properties of (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one?
(1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5Z,9S,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one is sourced from PubChem (CID 70675879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).