[(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate

C23H26O8 — CID 44561586

IUPAC[(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26O8/c1-13-4-8-15(9-5-13)21(26)30-19-18(25)17(12-24)29-23(28-3)20(19)31-22(27)16-10-6-14(2)7-11-16/h4-11,17-20,23-25H,12H2,1-3H3/t17-,18+,19+,20+,23-/m1/s1
InChIKeyVTLZXLJCUXDFIK-YCNIMBIBSA-N
MW430.45 g/mol
LogP1.78
Rot. Bonds6

About [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate

[(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate (PubChem CID 44561586) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
PubChem CID44561586
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name[(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26O8/c1-13-4-8-15(9-5-13)21(26)30-19-18(25)17(12-24)29-23(28-3)20(19)31-22(27)16-10-6-14(2)7-11-16/h4-11,17-20,23-25H,12H2,1-3H3/t17-,18+,19+,20+,23-/m1/s1
InChIKeyVTLZXLJCUXDFIK-YCNIMBIBSA-N
XLogP1.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate (CID 44561586) is [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
The InChIKey is VTLZXLJCUXDFIK-YCNIMBIBSA-N. The full InChI is InChI=1S/C23H26O8/c1-13-4-8-15(9-5-13)21(26)30-19-18(25)17(12-24)29-23(28-3)20(19)31-22(27)16-10-6-14(2)7-11-16/h4-11,17-20,23-25H,12H2,1-3H3/t17-,18+,19+,20+,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate?
[(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate has a molecular weight of 430.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate is sourced from PubChem (CID 44561586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).