[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate

C22H30O4 — CID 134970663

IUPAC[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CC[C@H]2C3CC=C4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O4/c1-13(25-14(2)23)16-6-7-17-15-5-8-19-22(4,12-10-20(24)26-19)18(15)9-11-21(16,17)3/h8,15,17-18H,5-7,9-12H2,1-4H3/b16-13+/t15?,17-,18-,21+,22+/m0/s1
InChIKeyVEQPRUXOZPPKJC-OSJQXADGSA-N
MW358.48 g/mol
LogP4.90
Rot. Bonds1

About [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate

[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate (PubChem CID 134970663) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate
PubChem CID134970663
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\CC[C@H]2C3CC=C4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O4/c1-13(25-14(2)23)16-6-7-17-15-5-8-19-22(4,12-10-20(24)26-19)18(15)9-11-21(16,17)3/h8,15,17-18H,5-7,9-12H2,1-4H3/b16-13+/t15?,17-,18-,21+,22+/m0/s1
InChIKeyVEQPRUXOZPPKJC-OSJQXADGSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate with MolForge

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Related Compounds

[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
CID 71313901
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one
CID 68792881
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 19601026
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67639981
[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11198244
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71187748
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
CID 98657115
CID 98657115

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate?
The IUPAC name of [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate (CID 134970663) is [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate?
The canonical SMILES for [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\CC[C@H]2C3CC=C4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate?
The InChIKey is VEQPRUXOZPPKJC-OSJQXADGSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(25-14(2)23)16-6-7-17-15-5-8-19-22(4,12-10-20(24)26-19)18(15)9-11-21(16,17)3/h8,15,17-18H,5-7,9-12H2,1-4H3/b16-13+/t15?,17-,18-,21+,22+/m0/s1.
What are the key properties of [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate?
[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate is sourced from PubChem (CID 134970663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).