(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid

C19H26O13 — CID 18604522

IUPAC(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@](OC(C)=O)(C(=O)O)C[C@@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O13/c1-9(20)27-7-14(28-10(2)21)15-16(29-11(3)22)18(6,30-12(4)23)8-19(32-15,17(25)26)31-13(5)24/h14-16H,7-8H2,1-6H3,(H,25,26)/t14-,15-,16+,18-,19-/m1/s1
InChIKeyJHLVHLKJPHPNTC-WCWVYFQPSA-N
MW462.40 g/mol
LogP-0.13
Rot. Bonds8

About (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid

(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid (PubChem CID 18604522) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid
PubChem CID18604522
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Name(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@](OC(C)=O)(C(=O)O)C[C@@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O13/c1-9(20)27-7-14(28-10(2)21)15-16(29-11(3)22)18(6,30-12(4)23)8-19(32-15,17(25)26)31-13(5)24/h14-16H,7-8H2,1-6H3,(H,25,26)/t14-,15-,16+,18-,19-/m1/s1
InChIKeyJHLVHLKJPHPNTC-WCWVYFQPSA-N
XLogP-0.13
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid (CID 18604522) is (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@](OC(C)=O)(C(=O)O)C[C@@](C)(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid?
The InChIKey is JHLVHLKJPHPNTC-WCWVYFQPSA-N. The full InChI is InChI=1S/C19H26O13/c1-9(20)27-7-14(28-10(2)21)15-16(29-11(3)22)18(6,30-12(4)23)8-19(32-15,17(25)26)31-13(5)24/h14-16H,7-8H2,1-6H3,(H,25,26)/t14-,15-,16+,18-,19-/m1/s1.
What are the key properties of (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid?
(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid has a molecular weight of 462.40 g/mol, XLogP of -0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 18604522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).