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

C19H28O10 — CID 134937283

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCOC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O10/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h6,15-19H,1,7-10H2,2-5H3/t15-,16+,17+,18-,19?/m1/s1
InChIKeyRUZLEKUIXNODKZ-YVTHPHIOSA-N
MW416.42 g/mol
LogP1.05
Rot. Bonds10

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

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate (PubChem CID 134937283) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
PubChem CID134937283
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCOC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O10/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h6,15-19H,1,7-10H2,2-5H3/t15-,16+,17+,18-,19?/m1/s1
InChIKeyRUZLEKUIXNODKZ-YVTHPHIOSA-N
XLogP1.05
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 539900
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CID 49866205
3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1-propene
CID 11793622
[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-undec-10-enoyloxypropyl] undec-10-enoate
CID 127025272
Allyl 2,3,4,6-tetra-O-acetyl-a-D-mannopyranoside
CID 11811156
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
CID 134878328
Cocwnoalbadfat-yutabhipsa-
CID 14286905
Lactal Hexaacetate
CID 2734746
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CID 7077020
Allyl 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranoside
CID 7091156
4-Penten-1-yl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 10409646
5,6,7,9-Tetra-O-acetyl-4,8-anhydro-1,2,3-trideoxy-D-glycero-D-gulo-non-1-enitol
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate (CID 134937283) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate is C=CCCCOC1O[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)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate?
The InChIKey is RUZLEKUIXNODKZ-YVTHPHIOSA-N. The full InChI is InChI=1S/C19H28O10/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h6,15-19H,1,7-10H2,2-5H3/t15-,16+,17+,18-,19?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate has a molecular weight of 416.42 g/mol, XLogP of 1.05, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134937283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).