(1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

C21H28O3 — CID 134990337

IUPAC(1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-11(22)13-4-5-14-17-15(7-9-20(13,14)2)21(3)8-6-12(23)10-16(21)18-19(17)24-18/h10,13-15,17-19H,4-9H2,1-3H3/t13-,14+,15-,17+,18-,19+,20-,21+/m1/s1
InChIKeyNKLRJTMOFLSGSA-MSJSXBLJSA-N
MW328.45 g/mol
LogP3.71
Rot. Bonds1

About (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

(1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (PubChem CID 134990337) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

Molecular Properties

Compound Name(1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
PubChem CID134990337
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-11(22)13-4-5-14-17-15(7-9-20(13,14)2)21(3)8-6-12(23)10-16(21)18-19(17)24-18/h10,13-15,17-19H,4-9H2,1-3H3/t13-,14+,15-,17+,18-,19+,20-,21+/m1/s1
InChIKeyNKLRJTMOFLSGSA-MSJSXBLJSA-N
XLogP3.71
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The IUPAC name of (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (CID 134990337) is (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.
What is the SMILES notation for (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The canonical SMILES for (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The InChIKey is NKLRJTMOFLSGSA-MSJSXBLJSA-N. The full InChI is InChI=1S/C21H28O3/c1-11(22)13-4-5-14-17-15(7-9-20(13,14)2)21(3)8-6-12(23)10-16(21)18-19(17)24-18/h10,13-15,17-19H,4-9H2,1-3H3/t13-,14+,15-,17+,18-,19+,20-,21+/m1/s1.
What are the key properties of (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
(1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one has a molecular weight of 328.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,10S,11R,14S,15S,18S)-15-acetyl-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is sourced from PubChem (CID 134990337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).