2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate

C22H36O3 — CID 162862519

IUPAC2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@]2(C)/C=C/[C@@H](C)CC/C=C(\C)C[C@H](O)[C@@H]12
InChIInChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(24)20-18(21(4,5)25-17(3)23)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m0/s1
InChIKeyMHVGGXRUWKWUJE-ZEWQPTNTSA-N
MW348.53 g/mol
LogP5.04
Rot. Bonds2

About 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate

2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate (PubChem CID 162862519) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
PubChem CID162862519
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@]2(C)/C=C/[C@@H](C)CC/C=C(\C)C[C@H](O)[C@@H]12
InChIInChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(24)20-18(21(4,5)25-17(3)23)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m0/s1
InChIKeyMHVGGXRUWKWUJE-ZEWQPTNTSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate (CID 162862519) is 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC[C@]2(C)/C=C/[C@@H](C)CC/C=C(\C)C[C@H](O)[C@@H]12.
What is the InChIKey of 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
The InChIKey is MHVGGXRUWKWUJE-ZEWQPTNTSA-N. The full InChI is InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(24)20-18(21(4,5)25-17(3)23)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m0/s1.
What are the key properties of 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate?
2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate has a molecular weight of 348.53 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate is sourced from PubChem (CID 162862519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).