O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine

C39H56NO4P — CID 163727541

IUPACO-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
SMILESCC1(c2cc(C3CCCCC3)cc3c2OP(=O)(ON)Oc2c(cc(C4CCCCC4)cc2C2(C)CCCCC2)C3)CCCCC1
InChIInChI=1S/C39H56NO4P/c1-38(19-11-5-12-20-38)34-26-30(28-15-7-3-8-16-28)23-32-25-33-24-31(29-17-9-4-10-18-29)27-35(39(2)21-13-6-14-22-39)37(33)43-45(41,44-40)42-36(32)34/h23-24,26-29H,3-22,25,40H2,1-2H3
InChIKeyKWWMIWHPZXFIKB-UHFFFAOYSA-N
MW633.85 g/mol
LogP11.59
Rot. Bonds5

About O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine

O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine (PubChem CID 163727541) has the molecular formula C39H56NO4P and a molecular weight of 633.85 g/mol. Its IUPAC name is O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine.

Molecular Properties

Compound NameO-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
PubChem CID163727541
Molecular FormulaC39H56NO4P
Molecular Weight633.85 g/mol
Exact Mass633.39
IUPAC NameO-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
SMILESCC1(c2cc(C3CCCCC3)cc3c2OP(=O)(ON)Oc2c(cc(C4CCCCC4)cc2C2(C)CCCCC2)C3)CCCCC1
InChIInChI=1S/C39H56NO4P/c1-38(19-11-5-12-20-38)34-26-30(28-15-7-3-8-16-28)23-32-25-33-24-31(29-17-9-4-10-18-29)27-35(39(2)21-13-6-14-22-39)37(33)43-45(41,44-40)42-36(32)34/h23-24,26-29H,3-22,25,40H2,1-2H3
InChIKeyKWWMIWHPZXFIKB-UHFFFAOYSA-N
XLogP11.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
The IUPAC name of O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine (CID 163727541) is O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine.
What is the SMILES notation for O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
The canonical SMILES for O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine is CC1(c2cc(C3CCCCC3)cc3c2OP(=O)(ON)Oc2c(cc(C4CCCCC4)cc2C2(C)CCCCC2)C3)CCCCC1.
What is the InChIKey of O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
The InChIKey is KWWMIWHPZXFIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56NO4P/c1-38(19-11-5-12-20-38)34-26-30(28-15-7-3-8-16-28)23-32-25-33-24-31(29-17-9-4-10-18-29)27-35(39(2)21-13-6-14-22-39)37(33)43-45(41,44-40)42-36(32)34/h23-24,26-29H,3-22,25,40H2,1-2H3.
What are the key properties of O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine has a molecular weight of 633.85 g/mol, XLogP of 11.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine is sourced from PubChem (CID 163727541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).