[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate

C22H34O4 — CID 23428013

IUPAC[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(/C)C(=O)C[C@@H]2[C@@](C)(C/C=C/1C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H34O4/c1-14(2)22(25)12-11-21(6)10-9-16(4)19(26-17(5)23)8-7-15(3)18(24)13-20(21)22/h7,9,14,19-20,25H,8,10-13H2,1-6H3/b15-7-,16-9+/t19-,20+,21-,22+/m0/s1
InChIKeyLLFWQKZULMFCLD-JGDZUPOUSA-N
MW362.51 g/mol
LogP4.37
Rot. Bonds2

About [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate

[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate (PubChem CID 23428013) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
PubChem CID23428013
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(/C)C(=O)C[C@@H]2[C@@](C)(C/C=C/1C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H34O4/c1-14(2)22(25)12-11-21(6)10-9-16(4)19(26-17(5)23)8-7-15(3)18(24)13-20(21)22/h7,9,14,19-20,25H,8,10-13H2,1-6H3/b15-7-,16-9+/t19-,20+,21-,22+/m0/s1
InChIKeyLLFWQKZULMFCLD-JGDZUPOUSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The IUPAC name of [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate (CID 23428013) is [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate.
What is the SMILES notation for [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The canonical SMILES for [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate is CC(=O)O[C@H]1C/C=C(/C)C(=O)C[C@@H]2[C@@](C)(C/C=C/1C)CC[C@@]2(O)C(C)C.
What is the InChIKey of [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The InChIKey is LLFWQKZULMFCLD-JGDZUPOUSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)22(25)12-11-21(6)10-9-16(4)19(26-17(5)23)8-7-15(3)18(24)13-20(21)22/h7,9,14,19-20,25H,8,10-13H2,1-6H3/b15-7-,16-9+/t19-,20+,21-,22+/m0/s1.
What are the key properties of [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate is sourced from PubChem (CID 23428013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).