4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate

C38H30O10S2 — CID 58130359

IUPAC4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
SMILESO=C(OCCCCOC(=O)OCc1sc2ccccc2c(=O)c1-c1ccccc1)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C38H30O10S2/c39-35-27-17-7-9-19-29(27)49-30(33(35)25-13-3-1-4-14-25)23-47-37(41)45-21-11-12-22-46-38(42)48-24-32-34(26-15-5-2-6-16-26)36(40)28-18-8-10-20-31(28)50(32,43)44/h1-10,13-20H,11-12,21-24H2
InChIKeyLGZZFNFRAGXEBG-UHFFFAOYSA-N
MW710.78 g/mol
LogP7.60
Rot. Bonds11

About 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate

4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate (PubChem CID 58130359) has the molecular formula C38H30O10S2 and a molecular weight of 710.78 g/mol. Its IUPAC name is 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate.

Molecular Properties

Compound Name4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
PubChem CID58130359
Molecular FormulaC38H30O10S2
Molecular Weight710.78 g/mol
Exact Mass710.13
IUPAC Name4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
SMILESO=C(OCCCCOC(=O)OCc1sc2ccccc2c(=O)c1-c1ccccc1)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C38H30O10S2/c39-35-27-17-7-9-19-29(27)49-30(33(35)25-13-3-1-4-14-25)23-47-37(41)45-21-11-12-22-46-38(42)48-24-32-34(26-15-5-2-6-16-26)36(40)28-18-8-10-20-31(28)50(32,43)44/h1-10,13-20H,11-12,21-24H2
InChIKeyLGZZFNFRAGXEBG-UHFFFAOYSA-N
XLogP7.60
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate 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 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
The IUPAC name of 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate (CID 58130359) is 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate.
What is the SMILES notation for 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
The canonical SMILES for 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate is O=C(OCCCCOC(=O)OCc1sc2ccccc2c(=O)c1-c1ccccc1)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
The InChIKey is LGZZFNFRAGXEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O10S2/c39-35-27-17-7-9-19-29(27)49-30(33(35)25-13-3-1-4-14-25)23-47-37(41)45-21-11-12-22-46-38(42)48-24-32-34(26-15-5-2-6-16-26)36(40)28-18-8-10-20-31(28)50(32,43)44/h1-10,13-20H,11-12,21-24H2.
What are the key properties of 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate has a molecular weight of 710.78 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3-phenylthiochromen-2-yl)methoxycarbonyloxy]butyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate is sourced from PubChem (CID 58130359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).