3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

C30H33O12P3 — CID 10842237

IUPAC3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILESO=P1(OC2[C@H](OP3(=O)OCc4ccccc4CO3)CCC[C@H]2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1
InChIInChI=1S/C30H33O12P3/c31-43(34-16-22-8-1-2-9-23(22)17-35-43)40-28-14-7-15-29(41-44(32)36-18-24-10-3-4-11-25(24)19-37-44)30(28)42-45(33)38-20-26-12-5-6-13-27(26)21-39-45/h1-6,8-13,28-30H,7,14-21H2/t28-,29-/m1/s1
InChIKeyPJHLBQOLONQSIQ-FQLXRVMXSA-N
MW678.50 g/mol
LogP7.89
Rot. Bonds6

About 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (PubChem CID 10842237) has the molecular formula C30H33O12P3 and a molecular weight of 678.50 g/mol. Its IUPAC name is 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
PubChem CID10842237
Molecular FormulaC30H33O12P3
Molecular Weight678.50 g/mol
Exact Mass678.12
IUPAC Name3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILESO=P1(OC2[C@H](OP3(=O)OCc4ccccc4CO3)CCC[C@H]2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1
InChIInChI=1S/C30H33O12P3/c31-43(34-16-22-8-1-2-9-23(22)17-35-43)40-28-14-7-15-29(41-44(32)36-18-24-10-3-4-11-25(24)19-37-44)30(28)42-45(33)38-20-26-12-5-6-13-27(26)21-39-45/h1-6,8-13,28-30H,7,14-21H2/t28-,29-/m1/s1
InChIKeyPJHLBQOLONQSIQ-FQLXRVMXSA-N
XLogP7.89
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.50
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The IUPAC name of 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (CID 10842237) is 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.
What is the SMILES notation for 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The canonical SMILES for 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is O=P1(OC2[C@H](OP3(=O)OCc4ccccc4CO3)CCC[C@H]2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1.
What is the InChIKey of 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The InChIKey is PJHLBQOLONQSIQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H33O12P3/c31-43(34-16-22-8-1-2-9-23(22)17-35-43)40-28-14-7-15-29(41-44(32)36-18-24-10-3-4-11-25(24)19-37-44)30(28)42-45(33)38-20-26-12-5-6-13-27(26)21-39-45/h1-6,8-13,28-30H,7,14-21H2/t28-,29-/m1/s1.
What are the key properties of 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide has a molecular weight of 678.50 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 10842237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).