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

C31H44NO4P — CID 163779587

IUPACO-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
SMILESCC(C)c1cc2c(c(C3CCCCC3)c1)OP(=O)(ON)Oc1c(cc(C(C)C)cc1C1CCCCC1)C2
InChIInChI=1S/C31H44NO4P/c1-20(2)24-15-26-17-27-16-25(21(3)4)19-29(23-13-9-6-10-14-23)31(27)35-37(33,36-32)34-30(26)28(18-24)22-11-7-5-8-12-22/h15-16,18-23H,5-14,17,32H2,1-4H3
InChIKeyMNNCAZQEWMMLOB-UHFFFAOYSA-N
MW525.67 g/mol
LogP9.39
Rot. Bonds5

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

O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine (PubChem CID 163779587) has the molecular formula C31H44NO4P and a molecular weight of 525.67 g/mol. Its IUPAC name is O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine.

Molecular Properties

Compound NameO-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
PubChem CID163779587
Molecular FormulaC31H44NO4P
Molecular Weight525.67 g/mol
Exact Mass525.30
IUPAC NameO-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
SMILESCC(C)c1cc2c(c(C3CCCCC3)c1)OP(=O)(ON)Oc1c(cc(C(C)C)cc1C1CCCCC1)C2
InChIInChI=1S/C31H44NO4P/c1-20(2)24-15-26-17-27-16-25(21(3)4)19-29(23-13-9-6-10-14-23)31(27)35-37(33,36-32)34-30(26)28(18-24)22-11-7-5-8-12-22/h15-16,18-23H,5-14,17,32H2,1-4H3
InChIKeyMNNCAZQEWMMLOB-UHFFFAOYSA-N
XLogP9.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 59.39
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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Related Compounds

1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 153431509
O-[3,7-dicyclohexyl-1,9-bis(1-methylcyclohexyl)-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
CID 163727541
9-cyclopropyl-4,7-di(propan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 171608221
9-cyclopropyl-4-(2-methylpropyl)-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 171608240
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
3-cyclopropyl-1-methyl-5-propan-2-ylpyridin-2-one
CID 167337393
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
CID 151162451
2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid
CID 141300261
5-chloro-7-cyclohexyl-2,3-dihydro-1-benzofuran
CID 141158967
10,16-dicyclohexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110729
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
3-cyclopropyl-2-methyl-5-propan-2-ylpyridine
CID 142320143

Frequently Asked Questions

What is the IUPAC name of O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
The IUPAC name of O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine (CID 163779587) is O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine.
What is the SMILES notation for O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
The canonical SMILES for O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine is CC(C)c1cc2c(c(C3CCCCC3)c1)OP(=O)(ON)Oc1c(cc(C(C)C)cc1C1CCCCC1)C2.
What is the InChIKey of O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
The InChIKey is MNNCAZQEWMMLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44NO4P/c1-20(2)24-15-26-17-27-16-25(21(3)4)19-29(23-13-9-6-10-14-23)31(27)35-37(33,36-32)34-30(26)28(18-24)22-11-7-5-8-12-22/h15-16,18-23H,5-14,17,32H2,1-4H3.
What are the key properties of O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine?
O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine has a molecular weight of 525.67 g/mol, XLogP of 9.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine is sourced from PubChem (CID 163779587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).