[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate

C16H24O9 — CID 14542645

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O
InChIInChI=1S/C16H24O9/c1-6-7-21-16-15(24-11(4)19)14(20-5)13(23-10(3)18)12(25-16)8-22-9(2)17/h6,12-16H,1,7-8H2,2-5H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyFXHDMUDXVLFCLH-IBEHDNSVSA-N
MW360.36 g/mol
LogP0.36
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 14542645) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID14542645
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O
InChIInChI=1S/C16H24O9/c1-6-7-21-16-15(24-11(4)19)14(20-5)13(23-10(3)18)12(25-16)8-22-9(2)17/h6,12-16H,1,7-8H2,2-5H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyFXHDMUDXVLFCLH-IBEHDNSVSA-N
XLogP0.36
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate (CID 14542645) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is FXHDMUDXVLFCLH-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H24O9/c1-6-7-21-16-15(24-11(4)19)14(20-5)13(23-10(3)18)12(25-16)8-22-9(2)17/h6,12-16H,1,7-8H2,2-5H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 360.36 g/mol, XLogP of 0.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14542645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).