[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate

C17H22O9 — CID 91523983

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate
SMILESC=C=C[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/C17H22O9/c1-6-7-13-15(23-10(3)19)17(25-12(5)21)16(24-11(4)20)14(26-13)8-22-9(2)18/h7,13-17H,1,8H2,2-5H3/t13-,14+,15-,16-,17+/m0/s1
InChIKeyHSVHQMGBLZANRA-BQJWPVKWSA-N
MW370.35 g/mol
LogP0.45
Rot. Bonds6

About [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate (PubChem CID 91523983) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate
PubChem CID91523983
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate
SMILESC=C=C[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/C17H22O9/c1-6-7-13-15(23-10(3)19)17(25-12(5)21)16(24-11(4)20)14(26-13)8-22-9(2)18/h7,13-17H,1,8H2,2-5H3/t13-,14+,15-,16-,17+/m0/s1
InChIKeyHSVHQMGBLZANRA-BQJWPVKWSA-N
XLogP0.45
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1-propene
CID 11793622
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
CID 102309674
5,6,7,9-Tetra-O-acetyl-4,8-anhydro-1,2,3-trideoxy-D-glycero-D-gulo-non-1-enitol
CID 11132445
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
CID 10738022
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 10883206
[(2R,3R,4S,5S,6R,7R)-2,3,4,5,6,7-hexaacetyloxynon-8-enyl] acetate
CID 11526628
[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
CID 11655536
[(2R,3R,4S,5R,6S,7S)-2,3,4,5,6,7-hexaacetyloxynon-8-enyl] acetate
CID 11663751
[(2R,3S,4S,5S,6R,7R)-2,3,4,5,6,7-hexaacetyloxynon-8-enyl] acetate
CID 11699395
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-[(Z,2S)-2-acetyloxy-4-iodobut-3-enyl]-6-(methoxymethyl)oxan-3-yl] acetate
CID 13830762

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate (CID 91523983) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate is C=C=C[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,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
The InChIKey is HSVHQMGBLZANRA-BQJWPVKWSA-N. The full InChI is InChI=1S/C17H22O9/c1-6-7-13-15(23-10(3)19)17(25-12(5)21)16(24-11(4)20)14(26-13)8-22-9(2)18/h7,13-17H,1,8H2,2-5H3/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate has a molecular weight of 370.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate is sourced from PubChem (CID 91523983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).