[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate

C18H26O9 — CID 53362290

IUPAC[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
SMILESC=C(C)C[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)17(25-12(5)21)15(8-23-10(3)19)27-18(14)26-13(6)22/h14-18H,1,7-8H2,2-6H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyFPMCDCBMHOTFHN-HSFUPAIVSA-N
MW386.40 g/mol
LogP1.28
Rot. Bonds7

About [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate (PubChem CID 53362290) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
PubChem CID53362290
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
SMILESC=C(C)C[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)17(25-12(5)21)15(8-23-10(3)19)27-18(14)26-13(6)22/h14-18H,1,7-8H2,2-6H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyFPMCDCBMHOTFHN-HSFUPAIVSA-N
XLogP1.28
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.28
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'}

Analyze [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate
CID 102322170
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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
methyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]acetate
CID 101458194
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate (CID 53362290) is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate is C=C(C)C[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
The InChIKey is FPMCDCBMHOTFHN-HSFUPAIVSA-N. The full InChI is InChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)17(25-12(5)21)15(8-23-10(3)19)27-18(14)26-13(6)22/h14-18H,1,7-8H2,2-6H3/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate has a molecular weight of 386.40 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 53362290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).