4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one

C30H32O5S2 — CID 10697635

IUPAC4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C2(C3COC(=O)C3Cc3ccc(OCc4ccccc4)cc3)SCCCS2)cc1OC
InChIInChI=1S/C30H32O5S2/c1-32-27-14-11-23(18-28(27)33-2)30(36-15-6-16-37-30)26-20-35-29(31)25(26)17-21-9-12-24(13-10-21)34-19-22-7-4-3-5-8-22/h3-5,7-14,18,25-26H,6,15-17,19-20H2,1-2H3
InChIKeyGMJVCDFHTRAQGX-UHFFFAOYSA-N
MW536.72 g/mol
LogP6.34
Rot. Bonds9

About 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one

4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one (PubChem CID 10697635) has the molecular formula C30H32O5S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one
PubChem CID10697635
Molecular FormulaC30H32O5S2
Molecular Weight536.72 g/mol
Exact Mass536.17
IUPAC Name4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C2(C3COC(=O)C3Cc3ccc(OCc4ccccc4)cc3)SCCCS2)cc1OC
InChIInChI=1S/C30H32O5S2/c1-32-27-14-11-23(18-28(27)33-2)30(36-15-6-16-37-30)26-20-35-29(31)25(26)17-21-9-12-24(13-10-21)34-19-22-7-4-3-5-8-22/h3-5,7-14,18,25-26H,6,15-17,19-20H2,1-2H3
InChIKeyGMJVCDFHTRAQGX-UHFFFAOYSA-N
XLogP6.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one
CID 11060025
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
CID 45047887
2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(4-phenylmethoxyphenyl)thiophene
CID 139067170
methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 177491975

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one (CID 10697635) is 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one is COc1ccc(C2(C3COC(=O)C3Cc3ccc(OCc4ccccc4)cc3)SCCCS2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is GMJVCDFHTRAQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5S2/c1-32-27-14-11-23(18-28(27)33-2)30(36-15-6-16-37-30)26-20-35-29(31)25(26)17-21-9-12-24(13-10-21)34-19-22-7-4-3-5-8-22/h3-5,7-14,18,25-26H,6,15-17,19-20H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one?
4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 536.72 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 10697635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).