(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate

C24H36O4 — CID 3338600

IUPAC(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(CC(C)C4C(C)=O)C3CC3OC32C1
InChIInChI=1S/C24H36O4/c1-13-10-19-17-11-20-24(28-20)12-16(27-15(3)26)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)25/h13,16-21H,6-12H2,1-5H3
InChIKeySSZMJUMRQTUOCS-UHFFFAOYSA-N
MW388.55 g/mol
LogP4.54
Rot. Bonds2

About (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate

(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate (PubChem CID 3338600) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate.

Molecular Properties

Compound Name(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
PubChem CID3338600
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(CC(C)C4C(C)=O)C3CC3OC32C1
InChIInChI=1S/C24H36O4/c1-13-10-19-17-11-20-24(28-20)12-16(27-15(3)26)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)25/h13,16-21H,6-12H2,1-5H3
InChIKeySSZMJUMRQTUOCS-UHFFFAOYSA-N
XLogP4.54
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(3R,5R,6R,8S,9R,10R,13S,14R,16S,17S)-17-acetyl-5,6-dichloro-10,13,16-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124899042
[(3R,5R,6S,8S,9R,10R,13S,14S,16S,17R)-17-acetyl-5,6-dichloro-10,13,16-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51690104
[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate
CID 95371733
[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 124900358
[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162669890
[(1S,2R,5S,7R,9S,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162648258
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744

Frequently Asked Questions

What is the IUPAC name of (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate?
The IUPAC name of (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate (CID 3338600) is (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate.
What is the SMILES notation for (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate?
The canonical SMILES for (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate is CC(=O)OC1CCC2(C)C3CCC4(C)C(CC(C)C4C(C)=O)C3CC3OC32C1.
What is the InChIKey of (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate?
The InChIKey is SSZMJUMRQTUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-13-10-19-17-11-20-24(28-20)12-16(27-15(3)26)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)25/h13,16-21H,6-12H2,1-5H3.
What are the key properties of (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate?
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate has a molecular weight of 388.55 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate is sourced from PubChem (CID 3338600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).