[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate

C16H27O11P — CID 10410187

IUPAC[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate
SMILESCCOP(=O)(OCC)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H27O11P/c1-7-21-28(20,22-8-2)27-16-15(26-12(6)19)14(25-11(5)18)13(9(3)23-16)24-10(4)17/h9,13-16H,7-8H2,1-6H3/t9-,13-,14+,15+,16-/m0/s1
InChIKeyBPASLHUCAGMJAX-FSDJSFAOSA-N
MW426.36 g/mol
LogP1.72
Rot. Bonds9

About [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate (PubChem CID 10410187) has the molecular formula C16H27O11P and a molecular weight of 426.36 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate
PubChem CID10410187
Molecular FormulaC16H27O11P
Molecular Weight426.36 g/mol
Exact Mass426.13
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate
SMILESCCOP(=O)(OCC)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H27O11P/c1-7-21-28(20,22-8-2)27-16-15(26-12(6)19)14(25-11(5)18)13(9(3)23-16)24-10(4)17/h9,13-16H,7-8H2,1-6H3/t9-,13-,14+,15+,16-/m0/s1
InChIKeyBPASLHUCAGMJAX-FSDJSFAOSA-N
XLogP1.72
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate (CID 10410187) is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate is CCOP(=O)(OCC)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
The InChIKey is BPASLHUCAGMJAX-FSDJSFAOSA-N. The full InChI is InChI=1S/C16H27O11P/c1-7-21-28(20,22-8-2)27-16-15(26-12(6)19)14(25-11(5)18)13(9(3)23-16)24-10(4)17/h9,13-16H,7-8H2,1-6H3/t9-,13-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate has a molecular weight of 426.36 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10410187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).