acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate

C28H46O23 — CID 170850438

IUPACacetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)OC[C@H]1O[C@@](OC(C)=O)([C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H30O15.4C2H4O2/c1-8(23)30-6-13-15(31-9(2)24)16(32-10(3)25)18(29)20(35-13,33-11(4)26)19(7-22)17(28)14(27)12(5-21)34-19;4*1-2(3)4/h12-18,21-22,27-29H,5-7H2,1-4H3;4*1H3,(H,3,4)/t12-,13-,14-,15-,16+,17+,18-,19-,20-;;;;/m1..../s1
InChIKeyNAYQFVRMGSSTBX-UUACRKKSSA-N
MW750.65 g/mol
LogP-3.36
Rot. Bonds8

About acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate

acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 170850438) has the molecular formula C28H46O23 and a molecular weight of 750.65 g/mol. Its IUPAC name is acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate
PubChem CID170850438
Molecular FormulaC28H46O23
Molecular Weight750.65 g/mol
Exact Mass750.24
IUPAC Nameacetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)OC[C@H]1O[C@@](OC(C)=O)([C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H30O15.4C2H4O2/c1-8(23)30-6-13-15(31-9(2)24)16(32-10(3)25)18(29)20(35-13,33-11(4)26)19(7-22)17(28)14(27)12(5-21)34-19;4*1-2(3)4/h12-18,21-22,27-29H,5-7H2,1-4H3;4*1H3,(H,3,4)/t12-,13-,14-,15-,16+,17+,18-,19-,20-;;;;/m1..../s1
InChIKeyNAYQFVRMGSSTBX-UUACRKKSSA-N
XLogP-3.36
TPSA374.01 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.65
LogP ≤ 5-3.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate (CID 170850438) is acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)OC[C@H]1O[C@@](OC(C)=O)([C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is NAYQFVRMGSSTBX-UUACRKKSSA-N. The full InChI is InChI=1S/C20H30O15.4C2H4O2/c1-8(23)30-6-13-15(31-9(2)24)16(32-10(3)25)18(29)20(35-13,33-11(4)26)19(7-22)17(28)14(27)12(5-21)34-19;4*1-2(3)4/h12-18,21-22,27-29H,5-7H2,1-4H3;4*1H3,(H,3,4)/t12-,13-,14-,15-,16+,17+,18-,19-,20-;;;;/m1..../s1.
What are the key properties of acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate?
acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 750.65 g/mol, XLogP of -3.36, 8 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 170850438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).