(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene

C24H36O3S — CID 70904891

IUPAC(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene
SMILESCO[C@@H]1[C@@H](OC)[C@@H]2CCCC/C=C\CCCCC[C@H]2O[C@H]1Sc1ccccc1
InChIInChI=1S/C24H36O3S/c1-25-22-20-17-13-8-6-4-3-5-7-9-14-18-21(20)27-24(23(22)26-2)28-19-15-11-10-12-16-19/h3-4,10-12,15-16,20-24H,5-9,13-14,17-18H2,1-2H3/b4-3-/t20-,21-,22+,23-,24+/m1/s1
InChIKeyCUXBQBQQOHJBDP-IGIGGLBJSA-N
MW404.62 g/mol
LogP6.23
Rot. Bonds4

About (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene

(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene (PubChem CID 70904891) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene.

Molecular Properties

Compound Name(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene
PubChem CID70904891
Molecular FormulaC24H36O3S
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene
SMILESCO[C@@H]1[C@@H](OC)[C@@H]2CCCC/C=C\CCCCC[C@H]2O[C@H]1Sc1ccccc1
InChIInChI=1S/C24H36O3S/c1-25-22-20-17-13-8-6-4-3-5-7-9-14-18-21(20)27-24(23(22)26-2)28-19-15-11-10-12-16-19/h3-4,10-12,15-16,20-24H,5-9,13-14,17-18H2,1-2H3/b4-3-/t20-,21-,22+,23-,24+/m1/s1
InChIKeyCUXBQBQQOHJBDP-IGIGGLBJSA-N
XLogP6.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene?
The IUPAC name of (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene (CID 70904891) is (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene.
What is the SMILES notation for (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene?
The canonical SMILES for (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene is CO[C@@H]1[C@@H](OC)[C@@H]2CCCC/C=C\CCCCC[C@H]2O[C@H]1Sc1ccccc1.
What is the InChIKey of (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene?
The InChIKey is CUXBQBQQOHJBDP-IGIGGLBJSA-N. The full InChI is InChI=1S/C24H36O3S/c1-25-22-20-17-13-8-6-4-3-5-7-9-14-18-21(20)27-24(23(22)26-2)28-19-15-11-10-12-16-19/h3-4,10-12,15-16,20-24H,5-9,13-14,17-18H2,1-2H3/b4-3-/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene?
(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene has a molecular weight of 404.62 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene is sourced from PubChem (CID 70904891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).