[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate

C22H24O8S — CID 15869444

IUPAC[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CSC[C@H]2OC(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C22H24O8S/c1-25-13-5-7-15(17(9-13)27-3)21(23)29-19-11-31-12-20(19)30-22(24)16-8-6-14(26-2)10-18(16)28-4/h5-10,19-20H,11-12H2,1-4H3/t19-,20+
InChIKeyMBAWELPJOHKKEX-BGYRXZFFSA-N
MW448.49 g/mol
LogP3.22
Rot. Bonds8

About [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate

[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate (PubChem CID 15869444) has the molecular formula C22H24O8S and a molecular weight of 448.49 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate
PubChem CID15869444
Molecular FormulaC22H24O8S
Molecular Weight448.49 g/mol
Exact Mass448.12
IUPAC Name[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CSC[C@H]2OC(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C22H24O8S/c1-25-13-5-7-15(17(9-13)27-3)21(23)29-19-11-31-12-20(19)30-22(24)16-8-6-14(26-2)10-18(16)28-4/h5-10,19-20H,11-12H2,1-4H3/t19-,20+
InChIKeyMBAWELPJOHKKEX-BGYRXZFFSA-N
XLogP3.22
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
2,4-dimethoxybenzoate
CID 6947027
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
CID 159051946
CID 159051946
2-(2,4-dimethoxyphenyl)prop-2-enamide
CID 174817497
methyl 2-(2,4-dimethoxyphenyl)prop-2-enoate
CID 116843206
N-cyclopropyl-2,4-dimethoxybenzamide
CID 4576292
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate (CID 15869444) is [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2CSC[C@H]2OC(=O)c2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate?
The InChIKey is MBAWELPJOHKKEX-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H24O8S/c1-25-13-5-7-15(17(9-13)27-3)21(23)29-19-11-31-12-20(19)30-22(24)16-8-6-14(26-2)10-18(16)28-4/h5-10,19-20H,11-12H2,1-4H3/t19-,20+.
What are the key properties of [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate?
[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate has a molecular weight of 448.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 15869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).