(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one

C21H30O3 — CID 154297475

IUPAC(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3C3OC3[C@]12C
InChIInChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h12,14-19H,4-10H2,1-3H3/t12?,14-,15+,16-,17+,18?,19?,20-,21+/m0/s1
InChIKeyZUTUSHGUIOPVJS-UARFJKHZSA-N
MW330.47 g/mol
LogP3.79
Rot. Bonds1

About (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one

(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one (PubChem CID 154297475) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one.

Molecular Properties

Compound Name(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one
PubChem CID154297475
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3C3OC3[C@]12C
InChIInChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h12,14-19H,4-10H2,1-3H3/t12?,14-,15+,16-,17+,18?,19?,20-,21+/m0/s1
InChIKeyZUTUSHGUIOPVJS-UARFJKHZSA-N
XLogP3.79
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one?
The IUPAC name of (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one (CID 154297475) is (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one.
What is the SMILES notation for (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one?
The canonical SMILES for (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3C3OC3[C@]12C.
What is the InChIKey of (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one?
The InChIKey is ZUTUSHGUIOPVJS-UARFJKHZSA-N. The full InChI is InChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h12,14-19H,4-10H2,1-3H3/t12?,14-,15+,16-,17+,18?,19?,20-,21+/m0/s1.
What are the key properties of (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one?
(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one has a molecular weight of 330.47 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one is sourced from PubChem (CID 154297475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).