[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate

C22H32O4 — CID 101348969

IUPAC[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@@]2(C)C(=O)C=C1CO
InChIInChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1
InChIKeyXWNYJTMVXNAWFA-MCEIDBOGSA-N
MW360.49 g/mol
LogP3.98
Rot. Bonds3

About [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate

[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate (PubChem CID 101348969) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate
PubChem CID101348969
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@@]2(C)C(=O)C=C1CO
InChIInChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1
InChIKeyXWNYJTMVXNAWFA-MCEIDBOGSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate?
The IUPAC name of [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate (CID 101348969) is [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate.
What is the SMILES notation for [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate?
The canonical SMILES for [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@@]2(C)C(=O)C=C1CO.
What is the InChIKey of [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate?
The InChIKey is XWNYJTMVXNAWFA-MCEIDBOGSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1.
What are the key properties of [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate?
[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate is sourced from PubChem (CID 101348969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).