16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

C24H32O3 — CID 162814315

IUPAC16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC(=O)C1CCC2(C)C3=C(C=C4C=CC(=O)OC(C)(C)C4CC3)CCC12C
InChIInChI=1S/C24H32O3/c1-15(25)18-11-13-24(5)20-8-7-19-16(6-9-21(26)27-22(19,2)3)14-17(20)10-12-23(18,24)4/h6,9,14,18-19H,7-8,10-13H2,1-5H3
InChIKeyKRGINONPUAFUGF-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.32
Rot. Bonds1

About 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (PubChem CID 162814315) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.

Molecular Properties

Compound Name16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
PubChem CID162814315
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC(=O)C1CCC2(C)C3=C(C=C4C=CC(=O)OC(C)(C)C4CC3)CCC12C
InChIInChI=1S/C24H32O3/c1-15(25)18-11-13-24(5)20-8-7-19-16(6-9-21(26)27-22(19,2)3)14-17(20)10-12-23(18,24)4/h6,9,14,18-19H,7-8,10-13H2,1-5H3
InChIKeyKRGINONPUAFUGF-UHFFFAOYSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9R,13R,16S,17R)-16-[1-hydroxy-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 102004744
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 44560613
(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 163000585
(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 146682376
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
CID 11577263
[2-oxo-2-[(5S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125125013
[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 71551701
[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 102450237
(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163030541
1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone
CID 121403119
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70987738

Frequently Asked Questions

What is the IUPAC name of 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The IUPAC name of 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (CID 162814315) is 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.
What is the SMILES notation for 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The canonical SMILES for 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is CC(=O)C1CCC2(C)C3=C(C=C4C=CC(=O)OC(C)(C)C4CC3)CCC12C.
What is the InChIKey of 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The InChIKey is KRGINONPUAFUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-15(25)18-11-13-24(5)20-8-7-19-16(6-9-21(26)27-22(19,2)3)14-17(20)10-12-23(18,24)4/h6,9,14,18-19H,7-8,10-13H2,1-5H3.
What are the key properties of 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one has a molecular weight of 368.52 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is sourced from PubChem (CID 162814315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).