[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate

C20H28O4 — CID 125470846

IUPAC[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@H]5[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-10(21)23-16-6-5-14-12-4-3-11-9-15(22)18-19(24-18)17(11)13(12)7-8-20(14,16)2/h11-14,16-19H,3-9H2,1-2H3/t11-,12+,13-,14-,16-,17-,18+,19-,20-/m0/s1
InChIKeyAIBWKRQCCPDKAO-JVPPIQOUSA-N
MW332.44 g/mol
LogP3.13
Rot. Bonds1

About [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate

[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate (PubChem CID 125470846) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate
PubChem CID125470846
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@H]5[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-10(21)23-16-6-5-14-12-4-3-11-9-15(22)18-19(24-18)17(11)13(12)7-8-20(14,16)2/h11-14,16-19H,3-9H2,1-2H3/t11-,12+,13-,14-,16-,17-,18+,19-,20-/m0/s1
InChIKeyAIBWKRQCCPDKAO-JVPPIQOUSA-N
XLogP3.13
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate?
The IUPAC name of [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate (CID 125470846) is [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@H]5[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate?
The InChIKey is AIBWKRQCCPDKAO-JVPPIQOUSA-N. The full InChI is InChI=1S/C20H28O4/c1-10(21)23-16-6-5-14-12-4-3-11-9-15(22)18-19(24-18)17(11)13(12)7-8-20(14,16)2/h11-14,16-19H,3-9H2,1-2H3/t11-,12+,13-,14-,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate?
[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate has a molecular weight of 332.44 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate is sourced from PubChem (CID 125470846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).