[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate

C22H30O3 — CID 10427503

IUPAC[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate
SMILESC=C1CCC2=C3[C@H]1[C@@H](C=C(C)C)C(=O)[C@@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s1
InChIKeyGPKYQTWWGVHMSD-XYTVEFIISA-N
MW342.48 g/mol
LogP4.64
Rot. Bonds2

About [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate

[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate (PubChem CID 10427503) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate
PubChem CID10427503
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate
SMILESC=C1CCC2=C3[C@H]1[C@@H](C=C(C)C)C(=O)[C@@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s1
InChIKeyGPKYQTWWGVHMSD-XYTVEFIISA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate?
The IUPAC name of [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate (CID 10427503) is [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate?
The canonical SMILES for [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate is C=C1CCC2=C3[C@H]1[C@@H](C=C(C)C)C(=O)[C@@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2C.
What is the InChIKey of [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate?
The InChIKey is GPKYQTWWGVHMSD-XYTVEFIISA-N. The full InChI is InChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s1.
What are the key properties of [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate?
[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate has a molecular weight of 342.48 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate is sourced from PubChem (CID 10427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).