[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate

C28H38O19 — CID 21140437

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H38O19/c1-12(30)38-10-21(41-15(4)33)24(23(42-16(5)34)20(9-29)40-14(3)32)47-28-27(45-19(8)37)26(44-18(7)36)25(43-17(6)35)22(46-28)11-39-13(2)31/h9,20-28H,10-11H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-/m0/s1
InChIKeyLVXSMDFTFXVSFM-YKVWFVLNSA-N
MW678.59 g/mol
LogP-0.99
Rot. Bonds16

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 21140437) has the molecular formula C28H38O19 and a molecular weight of 678.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID21140437
Molecular FormulaC28H38O19
Molecular Weight678.59 g/mol
Exact Mass678.20
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H38O19/c1-12(30)38-10-21(41-15(4)33)24(23(42-16(5)34)20(9-29)40-14(3)32)47-28-27(45-19(8)37)26(44-18(7)36)25(43-17(6)35)22(46-28)11-39-13(2)31/h9,20-28H,10-11H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-/m0/s1
InChIKeyLVXSMDFTFXVSFM-YKVWFVLNSA-N
XLogP-0.99
TPSA245.93 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.59
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate (CID 21140437) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LVXSMDFTFXVSFM-YKVWFVLNSA-N. The full InChI is InChI=1S/C28H38O19/c1-12(30)38-10-21(41-15(4)33)24(23(42-16(5)34)20(9-29)40-14(3)32)47-28-27(45-19(8)37)26(44-18(7)36)25(43-17(6)35)22(46-28)11-39-13(2)31/h9,20-28H,10-11H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 678.59 g/mol, XLogP of -0.99, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 21140437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).