[(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate

C40H42O14P2 — CID 11170309

IUPAC[(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C40H42O14P2/c1-27(41)51-37-35(45-21-29-13-5-3-6-14-29)39(53-55(43)47-23-31-17-9-10-18-32(31)24-48-55)40(54-56(44)49-25-33-19-11-12-20-34(33)26-50-56)36(38(37)52-28(2)42)46-22-30-15-7-4-8-16-30/h3-20,35-40H,21-26H2,1-2H3/t35-,36-,37-,38-,39-,40+/m1/s1
InChIKeyLCJILGJHXIPKMI-QJICSDKSSA-N
MW808.71 g/mol
LogP7.51
Rot. Bonds12

About [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate

[(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate (PubChem CID 11170309) has the molecular formula C40H42O14P2 and a molecular weight of 808.71 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate
PubChem CID11170309
Molecular FormulaC40H42O14P2
Molecular Weight808.71 g/mol
Exact Mass808.20
IUPAC Name[(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C40H42O14P2/c1-27(41)51-37-35(45-21-29-13-5-3-6-14-29)39(53-55(43)47-23-31-17-9-10-18-32(31)24-48-55)40(54-56(44)49-25-33-19-11-12-20-34(33)26-50-56)36(38(37)52-28(2)42)46-22-30-15-7-4-8-16-30/h3-20,35-40H,21-26H2,1-2H3/t35-,36-,37-,38-,39-,40+/m1/s1
InChIKeyLCJILGJHXIPKMI-QJICSDKSSA-N
XLogP7.51
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.71
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate?
The IUPAC name of [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate (CID 11170309) is [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate?
The InChIKey is LCJILGJHXIPKMI-QJICSDKSSA-N. The full InChI is InChI=1S/C40H42O14P2/c1-27(41)51-37-35(45-21-29-13-5-3-6-14-29)39(53-55(43)47-23-31-17-9-10-18-32(31)24-48-55)40(54-56(44)49-25-33-19-11-12-20-34(33)26-50-56)36(38(37)52-28(2)42)46-22-30-15-7-4-8-16-30/h3-20,35-40H,21-26H2,1-2H3/t35-,36-,37-,38-,39-,40+/m1/s1.
What are the key properties of [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate?
[(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate has a molecular weight of 808.71 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5R,6R)-2-acetyloxy-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate is sourced from PubChem (CID 11170309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).