[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate

C18H26O10 — CID 163670024

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate
SMILESC/C=C(\C)O[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H26O10/c1-7-9(2)24-18-17(27-13(6)22)16(26-12(5)21)15(25-11(4)20)14(28-18)8-23-10(3)19/h7,14-18H,8H2,1-6H3/b9-7+/t14?,15-,16?,17?,18-/m1/s1
InChIKeyJBSODWDONYWUGP-NRQQVLFGSA-N
MW402.40 g/mol
LogP1.01
Rot. Bonds7

About [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163670024) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID163670024
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate
SMILESC/C=C(\C)O[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H26O10/c1-7-9(2)24-18-17(27-13(6)22)16(26-12(5)21)15(25-11(4)20)14(28-18)8-23-10(3)19/h7,14-18H,8H2,1-6H3/b9-7+/t14?,15-,16?,17?,18-/m1/s1
InChIKeyJBSODWDONYWUGP-NRQQVLFGSA-N
XLogP1.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 10693920
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate (CID 163670024) is [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate is C/C=C(\C)O[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is JBSODWDONYWUGP-NRQQVLFGSA-N. The full InChI is InChI=1S/C18H26O10/c1-7-9(2)24-18-17(27-13(6)22)16(26-12(5)21)15(25-11(4)20)14(28-18)8-23-10(3)19/h7,14-18H,8H2,1-6H3/b9-7+/t14?,15-,16?,17?,18-/m1/s1.
What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 402.40 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163670024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).