(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate

C25H38O5 — CID 4212984

IUPAC(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
SMILESCC(=O)OCC1CC2OC23C2CCC4(C)CC(OC(C)=O)CCC4(C)C2CCC13C
InChIInChI=1S/C25H38O5/c1-15(26)28-14-17-12-21-25(30-21)20-7-9-22(3)13-18(29-16(2)27)6-10-24(22,5)19(20)8-11-23(17,25)4/h17-21H,6-14H2,1-5H3
InChIKeyULGAXLBHRPIQOX-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.66
Rot. Bonds3

About (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate

(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate (PubChem CID 4212984) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate.

Molecular Properties

Compound Name(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
PubChem CID4212984
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
SMILESCC(=O)OCC1CC2OC23C2CCC4(C)CC(OC(C)=O)CCC4(C)C2CCC13C
InChIInChI=1S/C25H38O5/c1-15(26)28-14-17-12-21-25(30-21)20-7-9-22(3)13-18(29-16(2)27)6-10-24(22,5)19(20)8-11-23(17,25)4/h17-21H,6-14H2,1-5H3
InChIKeyULGAXLBHRPIQOX-UHFFFAOYSA-N
XLogP4.66
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 10203770
[(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
[(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
methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
CID 4678001
[(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
[(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
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470
[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate
CID 14943224
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212

Frequently Asked Questions

What is the IUPAC name of (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate?
The IUPAC name of (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate (CID 4212984) is (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate.
What is the SMILES notation for (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate?
The canonical SMILES for (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate is CC(=O)OCC1CC2OC23C2CCC4(C)CC(OC(C)=O)CCC4(C)C2CCC13C.
What is the InChIKey of (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate?
The InChIKey is ULGAXLBHRPIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-15(26)28-14-17-12-21-25(30-21)20-7-9-22(3)13-18(29-16(2)27)6-10-24(22,5)19(20)8-11-23(17,25)4/h17-21H,6-14H2,1-5H3.
What are the key properties of (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate?
(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate has a molecular weight of 418.57 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate is sourced from PubChem (CID 4212984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).