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

C17H24O10 — CID 90891868

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@]1(OC(C)=O)O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O10/c1-6-7-17(26-12(5)22)16(25-11(4)21)15(24-10(3)20)14(23-9(2)19)13(8-18)27-17/h6,13-16,18H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyQBHFSMNLHDZONK-NQNKBUKLSA-N
MW388.37 g/mol
LogP0.01
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate (PubChem CID 90891868) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
PubChem CID90891868
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@]1(OC(C)=O)O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O10/c1-6-7-17(26-12(5)22)16(25-11(4)21)15(24-10(3)20)14(23-9(2)19)13(8-18)27-17/h6,13-16,18H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyQBHFSMNLHDZONK-NQNKBUKLSA-N
XLogP0.01
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate (CID 90891868) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate is C=CC[C@@]1(OC(C)=O)O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
The InChIKey is QBHFSMNLHDZONK-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H24O10/c1-6-7-17(26-12(5)22)16(25-11(4)21)15(24-10(3)20)14(23-9(2)19)13(8-18)27-17/h6,13-16,18H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate has a molecular weight of 388.37 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 90891868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).