[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate

C29H40O8S — CID 10792726

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H40O8S/c1-5-6-7-8-9-10-15-38(31,32)37-26-14-12-22(19-28(26)35-4)17-24-23(20-36-29(24)30)16-21-11-13-25(33-2)27(18-21)34-3/h11-14,18-19,23-24H,5-10,15-17,20H2,1-4H3/t23-,24+/m0/s1
InChIKeyLQVCFPGVNVEJDR-BJKOFHAPSA-N
MW548.70 g/mol
LogP5.36
Rot. Bonds16

About [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate (PubChem CID 10792726) has the molecular formula C29H40O8S and a molecular weight of 548.70 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate
PubChem CID10792726
Molecular FormulaC29H40O8S
Molecular Weight548.70 g/mol
Exact Mass548.24
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H40O8S/c1-5-6-7-8-9-10-15-38(31,32)37-26-14-12-22(19-28(26)35-4)17-24-23(20-36-29(24)30)16-21-11-13-25(33-2)27(18-21)34-3/h11-14,18-19,23-24H,5-10,15-17,20H2,1-4H3/t23-,24+/m0/s1
InChIKeyLQVCFPGVNVEJDR-BJKOFHAPSA-N
XLogP5.36
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate 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

(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate
CID 131742260
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
CID 163066909
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate (CID 10792726) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate?
The InChIKey is LQVCFPGVNVEJDR-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H40O8S/c1-5-6-7-8-9-10-15-38(31,32)37-26-14-12-22(19-28(26)35-4)17-24-23(20-36-29(24)30)16-21-11-13-25(33-2)27(18-21)34-3/h11-14,18-19,23-24H,5-10,15-17,20H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate has a molecular weight of 548.70 g/mol, XLogP of 5.36, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate is sourced from PubChem (CID 10792726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).