[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate

C22H35NO11 — CID 11812949

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate
SMILESCCCCCCCNC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H35NO11/c1-6-7-8-9-10-11-23-22(28)34-21-20(32-16(5)27)19(31-15(4)26)18(30-14(3)25)17(33-21)12-29-13(2)24/h17-21H,6-12H2,1-5H3,(H,23,28)/t17-,18+,19+,20-,21+/m1/s1
InChIKeyTWJMSVHCTAGJPV-IFLJBQAJSA-N
MW489.52 g/mol
LogP1.77
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate (PubChem CID 11812949) has the molecular formula C22H35NO11 and a molecular weight of 489.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate
PubChem CID11812949
Molecular FormulaC22H35NO11
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate
SMILESCCCCCCCNC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H35NO11/c1-6-7-8-9-10-11-23-22(28)34-21-20(32-16(5)27)19(31-15(4)26)18(30-14(3)25)17(33-21)12-29-13(2)24/h17-21H,6-12H2,1-5H3,(H,23,28)/t17-,18+,19+,20-,21+/m1/s1
InChIKeyTWJMSVHCTAGJPV-IFLJBQAJSA-N
XLogP1.77
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate (CID 11812949) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate is CCCCCCCNC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate?
The InChIKey is TWJMSVHCTAGJPV-IFLJBQAJSA-N. The full InChI is InChI=1S/C22H35NO11/c1-6-7-8-9-10-11-23-22(28)34-21-20(32-16(5)27)19(31-15(4)26)18(30-14(3)25)17(33-21)12-29-13(2)24/h17-21H,6-12H2,1-5H3,(H,23,28)/t17-,18+,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate has a molecular weight of 489.52 g/mol, XLogP of 1.77, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(heptylcarbamoyloxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11812949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).