[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate

C32H36O6 — CID 10885778

IUPAC[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C32H36O6/c1-3-13-28-31(37-24(2)33)32(36-22-27-18-11-6-12-19-27)30(35-21-26-16-9-5-10-17-26)29(38-28)23-34-20-25-14-7-4-8-15-25/h3-12,14-19,28-32H,1,13,20-23H2,2H3/t28-,29+,30+,31-,32-/m0/s1
InChIKeyUEPHPANXDZZLFN-VYDZHMBASA-N
MW516.63 g/mol
LogP5.65
Rot. Bonds13

About [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate

[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate (PubChem CID 10885778) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
PubChem CID10885778
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Name[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C32H36O6/c1-3-13-28-31(37-24(2)33)32(36-22-27-18-11-6-12-19-27)30(35-21-26-16-9-5-10-17-26)29(38-28)23-34-20-25-14-7-4-8-15-25/h3-12,14-19,28-32H,1,13,20-23H2,2H3/t28-,29+,30+,31-,32-/m0/s1
InChIKeyUEPHPANXDZZLFN-VYDZHMBASA-N
XLogP5.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate (CID 10885778) is [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate is C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
The InChIKey is UEPHPANXDZZLFN-VYDZHMBASA-N. The full InChI is InChI=1S/C32H36O6/c1-3-13-28-31(37-24(2)33)32(36-22-27-18-11-6-12-19-27)30(35-21-26-16-9-5-10-17-26)29(38-28)23-34-20-25-14-7-4-8-15-25/h3-12,14-19,28-32H,1,13,20-23H2,2H3/t28-,29+,30+,31-,32-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate has a molecular weight of 516.63 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 10885778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).