[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate

C19H24O12 — CID 134844551

IUPAC[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC[C@@H]2C=CC(=O)O2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O12/c1-9(20)25-8-14-16(27-10(2)21)17(28-11(3)22)18(29-12(4)23)19(31-14)26-7-13-5-6-15(24)30-13/h5-6,13-14,16-19H,7-8H2,1-4H3/t13-,14?,16?,17?,18?,19?/m0/s1
InChIKeyRKKFEBLBGMUVGU-CDZFTEIVSA-N
MW444.39 g/mol
LogP-0.43
Rot. Bonds8

About [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 134844551) has the molecular formula C19H24O12 and a molecular weight of 444.39 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID134844551
Molecular FormulaC19H24O12
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC[C@@H]2C=CC(=O)O2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O12/c1-9(20)25-8-14-16(27-10(2)21)17(28-11(3)22)18(29-12(4)23)19(31-14)26-7-13-5-6-15(24)30-13/h5-6,13-14,16-19H,7-8H2,1-4H3/t13-,14?,16?,17?,18?,19?/m0/s1
InChIKeyRKKFEBLBGMUVGU-CDZFTEIVSA-N
XLogP-0.43
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Ranunculin
CID 441581
Osmundalin
CID 5249536
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 76309372
Gageomacrolactin 2
CID 76320318
2[5H]-Furanone,(S)-
CID 5459107
[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2Z,9Z)-octadeca-2,9-dienoate
CID 46882929
(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 44444960
(3Z,5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 44444961
Macrolactin R
CID 23655747
Macrolactin Q
CID 23655942
(2S)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10541490
(2R)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10827337

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 134844551) is [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC[C@@H]2C=CC(=O)O2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is RKKFEBLBGMUVGU-CDZFTEIVSA-N. The full InChI is InChI=1S/C19H24O12/c1-9(20)25-8-14-16(27-10(2)21)17(28-11(3)22)18(29-12(4)23)19(31-14)26-7-13-5-6-15(24)30-13/h5-6,13-14,16-19H,7-8H2,1-4H3/t13-,14?,16?,17?,18?,19?/m0/s1.
What are the key properties of [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 444.39 g/mol, XLogP of -0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134844551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).