[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate

C20H29O10P — CID 89108859

IUPAC[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate
SMILESCCOP(=O)(CO[C@H]1O[C@@H](CO)C(C)(OC(=O)c2ccccc2)[C@H]1OC(C)=O)OCC
InChIInChI=1S/C20H29O10P/c1-5-26-31(24,27-6-2)13-25-19-17(28-14(3)22)20(4,16(12-21)29-19)30-18(23)15-10-8-7-9-11-15/h7-11,16-17,19,21H,5-6,12-13H2,1-4H3/t16-,17-,19-,20?/m0/s1
InChIKeyBLJWCUYFAXGJGF-NTNVKXBTSA-N
MW460.42 g/mol
LogP2.49
Rot. Bonds11

About [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate

[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate (PubChem CID 89108859) has the molecular formula C20H29O10P and a molecular weight of 460.42 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate
PubChem CID89108859
Molecular FormulaC20H29O10P
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate
SMILESCCOP(=O)(CO[C@H]1O[C@@H](CO)C(C)(OC(=O)c2ccccc2)[C@H]1OC(C)=O)OCC
InChIInChI=1S/C20H29O10P/c1-5-26-31(24,27-6-2)13-25-19-17(28-14(3)22)20(4,16(12-21)29-19)30-18(23)15-10-8-7-9-11-15/h7-11,16-17,19,21H,5-6,12-13H2,1-4H3/t16-,17-,19-,20?/m0/s1
InChIKeyBLJWCUYFAXGJGF-NTNVKXBTSA-N
XLogP2.49
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate (CID 89108859) is [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate is CCOP(=O)(CO[C@H]1O[C@@H](CO)C(C)(OC(=O)c2ccccc2)[C@H]1OC(C)=O)OCC.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate?
The InChIKey is BLJWCUYFAXGJGF-NTNVKXBTSA-N. The full InChI is InChI=1S/C20H29O10P/c1-5-26-31(24,27-6-2)13-25-19-17(28-14(3)22)20(4,16(12-21)29-19)30-18(23)15-10-8-7-9-11-15/h7-11,16-17,19,21H,5-6,12-13H2,1-4H3/t16-,17-,19-,20?/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate?
[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate has a molecular weight of 460.42 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 89108859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).