[(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate

C22H32O3 — CID 144878611

IUPAC[(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CC[C@H]3[C@@H]4CCC(=O)C(C)(CC[C@@H]32)C4)C1
InChIInChI=1S/C22H32O3/c1-14(23)25-17-8-11-22(3)16(12-17)5-6-18-15-4-7-20(24)21(2,13-15)10-9-19(18)22/h5,15,17-19H,4,6-13H2,1-3H3/t15-,17?,18+,19+,21?,22?/m1/s1
InChIKeyDUVFUAOMJHYQOE-PFLMJYQVSA-N
MW344.50 g/mol
LogP4.84
Rot. Bonds1

About [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate

[(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate (PubChem CID 144878611) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate
PubChem CID144878611
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CC[C@H]3[C@@H]4CCC(=O)C(C)(CC[C@@H]32)C4)C1
InChIInChI=1S/C22H32O3/c1-14(23)25-17-8-11-22(3)16(12-17)5-6-18-15-4-7-20(24)21(2,13-15)10-9-19(18)22/h5,15,17-19H,4,6-13H2,1-3H3/t15-,17?,18+,19+,21?,22?/m1/s1
InChIKeyDUVFUAOMJHYQOE-PFLMJYQVSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(3S,8R,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026
[(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
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5151149
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate?
The IUPAC name of [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate (CID 144878611) is [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate.
What is the SMILES notation for [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate?
The canonical SMILES for [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate is CC(=O)OC1CCC2(C)C(=CC[C@H]3[C@@H]4CCC(=O)C(C)(CC[C@@H]32)C4)C1.
What is the InChIKey of [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate?
The InChIKey is DUVFUAOMJHYQOE-PFLMJYQVSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(23)25-17-8-11-22(3)16(12-17)5-6-18-15-4-7-20(24)21(2,13-15)10-9-19(18)22/h5,15,17-19H,4,6-13H2,1-3H3/t15-,17?,18+,19+,21?,22?/m1/s1.
What are the key properties of [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate?
[(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,11S)-10,14-dimethyl-15-oxo-7-tetracyclo[12.3.1.02,11.05,10]octadec-4-enyl] acetate is sourced from PubChem (CID 144878611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).