[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate

C17H26O9 — CID 135223999

IUPAC[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O9/c1-8(2)14-16(24-11(5)20)17(25-12(6)21)15(23-10(4)19)13(26-14)7-22-9(3)18/h8,13-17H,7H2,1-6H3/t13-,14?,15-,16-,17+/m0/s1
InChIKeyRQHCFBQOOMMKGO-BWNFHQQQSA-N
MW374.39 g/mol
LogP0.77
Rot. Bonds6

About [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate

[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate (PubChem CID 135223999) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
PubChem CID135223999
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O9/c1-8(2)14-16(24-11(5)20)17(25-12(6)21)15(23-10(4)19)13(26-14)7-22-9(3)18/h8,13-17H,7H2,1-6H3/t13-,14?,15-,16-,17+/m0/s1
InChIKeyRQHCFBQOOMMKGO-BWNFHQQQSA-N
XLogP0.77
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.77
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

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid
CID 90833962
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 67928505
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate
CID 102161464
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate (CID 135223999) is [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
The InChIKey is RQHCFBQOOMMKGO-BWNFHQQQSA-N. The full InChI is InChI=1S/C17H26O9/c1-8(2)14-16(24-11(5)20)17(25-12(6)21)15(23-10(4)19)13(26-14)7-22-9(3)18/h8,13-17H,7H2,1-6H3/t13-,14?,15-,16-,17+/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate has a molecular weight of 374.39 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 135223999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).