5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione

C43H66O4S4 — CID 134272401

IUPAC5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione
SMILESS=C1OC(COC/C=C/CC/C=C/CCCCCC/C=C/C2CCC(/C=C/CC/C=C/CCCCCC/C=C/COCC3CSC(=S)O3)C2)CS1
InChIInChI=1S/C43H66O4S4/c48-42-46-40(36-50-42)34-44-31-25-21-17-13-9-5-1-3-7-11-15-19-23-27-38-29-30-39(33-38)28-24-20-16-12-8-4-2-6-10-14-18-22-26-32-45-35-41-37-51-43(49)47-41/h5,8-9,12,21-28,38-41H,1-4,6-7,10-11,13-20,29-37H2/b9-5+,12-8+,25-21+,26-22+,27-23+,28-24+
InChIKeyJOAMRDSGJKNYRO-PXONPHCCSA-N
MW775.26 g/mol
LogP12.85
Rot. Bonds30

About 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione

5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione (PubChem CID 134272401) has the molecular formula C43H66O4S4 and a molecular weight of 775.26 g/mol. Its IUPAC name is 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione
PubChem CID134272401
Molecular FormulaC43H66O4S4
Molecular Weight775.26 g/mol
Exact Mass774.38
IUPAC Name5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione
SMILESS=C1OC(COC/C=C/CC/C=C/CCCCCC/C=C/C2CCC(/C=C/CC/C=C/CCCCCC/C=C/COCC3CSC(=S)O3)C2)CS1
InChIInChI=1S/C43H66O4S4/c48-42-46-40(36-50-42)34-44-31-25-21-17-13-9-5-1-3-7-11-15-19-23-27-38-29-30-39(33-38)28-24-20-16-12-8-4-2-6-10-14-18-22-26-32-45-35-41-37-51-43(49)47-41/h5,8-9,12,21-28,38-41H,1-4,6-7,10-11,13-20,29-37H2/b9-5+,12-8+,25-21+,26-22+,27-23+,28-24+
InChIKeyJOAMRDSGJKNYRO-PXONPHCCSA-N
XLogP12.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.26
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione?
The IUPAC name of 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione (CID 134272401) is 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione is S=C1OC(COC/C=C/CC/C=C/CCCCCC/C=C/C2CCC(/C=C/CC/C=C/CCCCCC/C=C/COCC3CSC(=S)O3)C2)CS1.
What is the InChIKey of 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione?
The InChIKey is JOAMRDSGJKNYRO-PXONPHCCSA-N. The full InChI is InChI=1S/C43H66O4S4/c48-42-46-40(36-50-42)34-44-31-25-21-17-13-9-5-1-3-7-11-15-19-23-27-38-29-30-39(33-38)28-24-20-16-12-8-4-2-6-10-14-18-22-26-32-45-35-41-37-51-43(49)47-41/h5,8-9,12,21-28,38-41H,1-4,6-7,10-11,13-20,29-37H2/b9-5+,12-8+,25-21+,26-22+,27-23+,28-24+.
What are the key properties of 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione?
5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione has a molecular weight of 775.26 g/mol, XLogP of 12.85, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E,10E,14E)-15-[3-[(1E,9E,13E)-15-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pentadeca-1,9,13-trienyl]cyclopentyl]pentadeca-2,10,14-trienoxy]methyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 134272401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).