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

C18H26O9 — CID 59237831

IUPAC[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
SMILESC=CCC[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H26O9/c1-6-7-8-14-16(24-11(3)20)18(26-13(5)22)17(25-12(4)21)15(27-14)9-23-10(2)19/h6,14-18H,1,7-9H2,2-5H3/t14-,15?,16?,17-,18+/m0/s1
InChIKeyBRNLBQJFECXYQU-VLMYXLFRSA-N
MW386.40 g/mol
LogP1.08
Rot. Bonds8

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

[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate (PubChem CID 59237831) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
PubChem CID59237831
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
SMILESC=CCC[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H26O9/c1-6-7-8-14-16(24-11(3)20)18(26-13(5)22)17(25-12(4)21)15(27-14)9-23-10(2)19/h6,14-18H,1,7-9H2,2-5H3/t14-,15?,16?,17-,18+/m0/s1
InChIKeyBRNLBQJFECXYQU-VLMYXLFRSA-N
XLogP1.08
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
CID 10993101
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-bromopropyl)oxan-2-yl]methyl acetate
CID 102019574
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate (CID 59237831) is [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate is C=CCC[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate?
The InChIKey is BRNLBQJFECXYQU-VLMYXLFRSA-N. The full InChI is InChI=1S/C18H26O9/c1-6-7-8-14-16(24-11(3)20)18(26-13(5)22)17(25-12(4)21)15(27-14)9-23-10(2)19/h6,14-18H,1,7-9H2,2-5H3/t14-,15?,16?,17-,18+/m0/s1.
What are the key properties of [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate?
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate has a molecular weight of 386.40 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 59237831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).