[(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate

C21H30O14 — CID 14048388

IUPAC[(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3/t17-,18-,19+,20+/m0/s1
InChIKeyUZIIHSGPIUZAET-VNTMZGSJSA-N
MW506.46 g/mol
LogP-0.23
Rot. Bonds13

About [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate

[(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate (PubChem CID 14048388) has the molecular formula C21H30O14 and a molecular weight of 506.46 g/mol. Its IUPAC name is [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate
PubChem CID14048388
Molecular FormulaC21H30O14
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name[(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3/t17-,18-,19+,20+/m0/s1
InChIKeyUZIIHSGPIUZAET-VNTMZGSJSA-N
XLogP-0.23
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexane-1,2,3,4,5,6-hexayl hexaacetate
CID 228282
Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
1,5-Anhydro-D-glucitol 2,3,4,6-Tetraacetate
CID 2728909
1,5-Anhydro-D-galactitol 2,3,4,6-tetraacetate
CID 6710916
1,5-Anhydro-d-glucitol, tetra-O-acetyl-
CID 314439
1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
2,3,4,6-tetra-o-Acetyl-alpha-D-galactopyranosyl fluoride
CID 2825888
[(1R,2R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxycyclohexyl] acetate
CID 13846922
2,3,4,6-Tetra-O-acetyl-D-mannopyranosyl Fluoride
CID 538808

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate?
The IUPAC name of [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate (CID 14048388) is [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate.
What is the SMILES notation for [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate?
The canonical SMILES for [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate?
The InChIKey is UZIIHSGPIUZAET-VNTMZGSJSA-N. The full InChI is InChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate?
[(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate has a molecular weight of 506.46 g/mol, XLogP of -0.23, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,6S)-2,3,4,5,6,7-hexaacetyloxyheptyl] acetate is sourced from PubChem (CID 14048388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).