[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate

C22H24O6 — CID 118988834

IUPAC[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
SMILESCOC1C[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C22H24O6/c1-14-4-8-16(9-5-14)21(23)27-18-12-20(25-3)26-13-19(18)28-22(24)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?/m0/s1
InChIKeyUKFSGKLSXCFJNM-ABZYKWASSA-N
MW384.43 g/mol
LogP3.45
Rot. Bonds5

About [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate

[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate (PubChem CID 118988834) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
PubChem CID118988834
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
SMILESCOC1C[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C22H24O6/c1-14-4-8-16(9-5-14)21(23)27-18-12-20(25-3)26-13-19(18)28-22(24)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?/m0/s1
InChIKeyUKFSGKLSXCFJNM-ABZYKWASSA-N
XLogP3.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
The IUPAC name of [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate (CID 118988834) is [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate.
What is the SMILES notation for [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
The canonical SMILES for [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate is COC1C[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)CO1.
What is the InChIKey of [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
The InChIKey is UKFSGKLSXCFJNM-ABZYKWASSA-N. The full InChI is InChI=1S/C22H24O6/c1-14-4-8-16(9-5-14)21(23)27-18-12-20(25-3)26-13-19(18)28-22(24)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?/m0/s1.
What are the key properties of [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate is sourced from PubChem (CID 118988834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).