(5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate

C23H32O5 — CID 632982

IUPAC(5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CC=C4C(C)(C)OC5CC(=O)OCC45C3CCC12C
InChIInChI=1S/C23H32O5/c1-13(24)27-18-8-6-15-14-5-7-17-21(2,3)28-19-11-20(25)26-12-23(17,19)16(14)9-10-22(15,18)4/h7,14-16,18-19H,5-6,8-12H2,1-4H3
InChIKeySLFJQPYTBFAMHT-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.80
Rot. Bonds1

About (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate

(5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate (PubChem CID 632982) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate.

Molecular Properties

Compound Name(5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate
PubChem CID632982
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CC=C4C(C)(C)OC5CC(=O)OCC45C3CCC12C
InChIInChI=1S/C23H32O5/c1-13(24)27-18-8-6-15-14-5-7-17-21(2,3)28-19-11-20(25)26-12-23(17,19)16(14)9-10-22(15,18)4/h7,14-16,18-19H,5-6,8-12H2,1-4H3
InChIKeySLFJQPYTBFAMHT-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(8'R,9'S,10'R,13'S,14'S,17'R)-4',4',10',13'-tetramethylspiro[1,3-dioxolane-2,3'-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 99576637
[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22294313
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22296413
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
CID 11868814
[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10362853
(10-formyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 143055341
[(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 58872609

Frequently Asked Questions

What is the IUPAC name of (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate?
The IUPAC name of (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate (CID 632982) is (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate.
What is the SMILES notation for (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate?
The canonical SMILES for (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate is CC(=O)OC1CCC2C3CC=C4C(C)(C)OC5CC(=O)OCC45C3CCC12C.
What is the InChIKey of (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate?
The InChIKey is SLFJQPYTBFAMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)27-18-8-6-15-14-5-7-17-21(2,3)28-19-11-20(25)26-12-23(17,19)16(14)9-10-22(15,18)4/h7,14-16,18-19H,5-6,8-12H2,1-4H3.
What are the key properties of (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate?
(5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate has a molecular weight of 388.50 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,14,14-trimethyl-18-oxo-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-12-en-6-yl) acetate is sourced from PubChem (CID 632982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).