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

C34H37O12P — CID 11239280

IUPAC[(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(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](OC(C)=O)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C34H37O12P/c1-22(35)43-31-29(39-18-25-12-6-4-7-13-25)33(45-24(3)37)34(46-47(38)41-20-27-16-10-11-17-28(27)21-42-47)30(32(31)44-23(2)36)40-19-26-14-8-5-9-15-26/h4-17,29-34H,18-21H2,1-3H3/t29-,30-,31-,32-,33-,34+/m1/s1
InChIKeySVXGLDZPIFPCDN-MZIHQXLJSA-N
MW668.63 g/mol
LogP5.21
Rot. Bonds11

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

[(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate (PubChem CID 11239280) has the molecular formula C34H37O12P and a molecular weight of 668.63 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(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)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate
PubChem CID11239280
Molecular FormulaC34H37O12P
Molecular Weight668.63 g/mol
Exact Mass668.20
IUPAC Name[(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(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](OC(C)=O)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C34H37O12P/c1-22(35)43-31-29(39-18-25-12-6-4-7-13-25)33(45-24(3)37)34(46-47(38)41-20-27-16-10-11-17-28(27)21-42-47)30(32(31)44-23(2)36)40-19-26-14-8-5-9-15-26/h4-17,29-34H,18-21H2,1-3H3/t29-,30-,31-,32-,33-,34+/m1/s1
InChIKeySVXGLDZPIFPCDN-MZIHQXLJSA-N
XLogP5.21
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(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)-2,5-diacetyloxy-4-[(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)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate (CID 11239280) is [(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(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)-2,5-diacetyloxy-4-[(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)-2,5-diacetyloxy-4-[(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](OC(C)=O)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate?
The InChIKey is SVXGLDZPIFPCDN-MZIHQXLJSA-N. The full InChI is InChI=1S/C34H37O12P/c1-22(35)43-31-29(39-18-25-12-6-4-7-13-25)33(45-24(3)37)34(46-47(38)41-20-27-16-10-11-17-28(27)21-42-47)30(32(31)44-23(2)36)40-19-26-14-8-5-9-15-26/h4-17,29-34H,18-21H2,1-3H3/t29-,30-,31-,32-,33-,34+/m1/s1.
What are the key properties of [(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate?
[(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate has a molecular weight of 668.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5R,6R)-2,5-diacetyloxy-4-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexyl] acetate is sourced from PubChem (CID 11239280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).