(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one

C24H34O5S — CID 44580282

IUPAC(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
SMILESCCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)C/C=C\CCCCCCOCC[C@H]12
InChIInChI=1S/C24H34O5S/c1-2-13-22-21-16-19-28-18-12-7-5-3-4-6-11-17-24(21,23(25)29-22)30(26,27)20-14-9-8-10-15-20/h6,8-11,14-15,21-22H,2-5,7,12-13,16-19H2,1H3/b11-6-/t21-,22-,24+/m1/s1
InChIKeyGODWUQFSMDOQGQ-WGYZNAEPSA-N
MW434.60 g/mol
LogP4.86
Rot. Bonds4

About (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one

(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one (PubChem CID 44580282) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one.

Molecular Properties

Compound Name(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
PubChem CID44580282
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
SMILESCCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)C/C=C\CCCCCCOCC[C@H]12
InChIInChI=1S/C24H34O5S/c1-2-13-22-21-16-19-28-18-12-7-5-3-4-6-11-17-24(21,23(25)29-22)30(26,27)20-14-9-8-10-15-20/h6,8-11,14-15,21-22H,2-5,7,12-13,16-19H2,1H3/b11-6-/t21-,22-,24+/m1/s1
InChIKeyGODWUQFSMDOQGQ-WGYZNAEPSA-N
XLogP4.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one?
The IUPAC name of (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one (CID 44580282) is (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one.
What is the SMILES notation for (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one?
The canonical SMILES for (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one is CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)C/C=C\CCCCCCOCC[C@H]12.
What is the InChIKey of (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one?
The InChIKey is GODWUQFSMDOQGQ-WGYZNAEPSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-13-22-21-16-19-28-18-12-7-5-3-4-6-11-17-24(21,23(25)29-22)30(26,27)20-14-9-8-10-15-20/h6,8-11,14-15,21-22H,2-5,7,12-13,16-19H2,1H3/b11-6-/t21-,22-,24+/m1/s1.
What are the key properties of (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one?
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one has a molecular weight of 434.60 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one is sourced from PubChem (CID 44580282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).