[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate

C28H38O5S — CID 45029453

IUPAC[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)C(CSc3ccccc3)[C@@H]2C[C@H]2O[C@]2(C)CC/C=C(\C)CCC[C@@H]1C
InChIInChI=1S/C28H38O5S/c1-18-10-8-12-19(2)25(31-20(3)29)26-22(16-24-28(4,33-24)15-9-11-18)23(27(30)32-26)17-34-21-13-6-5-7-14-21/h5-7,11,13-14,19,22-26H,8-10,12,15-17H2,1-4H3/b18-11+/t19-,22-,23?,24+,25+,26+,28+/m0/s1
InChIKeyZZZGBNIZPJLASR-NFNCYGQMSA-N
MW486.67 g/mol
LogP5.96
Rot. Bonds4

About [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate

[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate (PubChem CID 45029453) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
PubChem CID45029453
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Name[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)C(CSc3ccccc3)[C@@H]2C[C@H]2O[C@]2(C)CC/C=C(\C)CCC[C@@H]1C
InChIInChI=1S/C28H38O5S/c1-18-10-8-12-19(2)25(31-20(3)29)26-22(16-24-28(4,33-24)15-9-11-18)23(27(30)32-26)17-34-21-13-6-5-7-14-21/h5-7,11,13-14,19,22-26H,8-10,12,15-17H2,1-4H3/b18-11+/t19-,22-,23?,24+,25+,26+,28+/m0/s1
InChIKeyZZZGBNIZPJLASR-NFNCYGQMSA-N
XLogP5.96
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate (CID 45029453) is [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(=O)C(CSc3ccccc3)[C@@H]2C[C@H]2O[C@]2(C)CC/C=C(\C)CCC[C@@H]1C.
What is the InChIKey of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
The InChIKey is ZZZGBNIZPJLASR-NFNCYGQMSA-N. The full InChI is InChI=1S/C28H38O5S/c1-18-10-8-12-19(2)25(31-20(3)29)26-22(16-24-28(4,33-24)15-9-11-18)23(27(30)32-26)17-34-21-13-6-5-7-14-21/h5-7,11,13-14,19,22-26H,8-10,12,15-17H2,1-4H3/b18-11+/t19-,22-,23?,24+,25+,26+,28+/m0/s1.
What are the key properties of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate has a molecular weight of 486.67 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate is sourced from PubChem (CID 45029453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).