1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C31H43O4P — CID 153431509

IUPAC1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)c1cc2c(c(C3CCCCC3)c1)OP(=O)(O)Oc1c(cc(C(C)C)cc1C1CCCCC1)C2
InChIInChI=1S/C31H43O4P/c1-20(2)24-15-26-17-27-16-25(21(3)4)19-29(23-13-9-6-10-14-23)31(27)35-36(32,33)34-30(26)28(18-24)22-11-7-5-8-12-22/h15-16,18-23H,5-14,17H2,1-4H3,(H,32,33)
InChIKeyFELILAYLQFTBEO-UHFFFAOYSA-N
MW510.66 g/mol
LogP9.49
Rot. Bonds4

About 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 153431509) has the molecular formula C31H43O4P and a molecular weight of 510.66 g/mol. Its IUPAC name is 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID153431509
Molecular FormulaC31H43O4P
Molecular Weight510.66 g/mol
Exact Mass510.29
IUPAC Name1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)c1cc2c(c(C3CCCCC3)c1)OP(=O)(O)Oc1c(cc(C(C)C)cc1C1CCCCC1)C2
InChIInChI=1S/C31H43O4P/c1-20(2)24-15-26-17-27-16-25(21(3)4)19-29(23-13-9-6-10-14-23)31(27)35-36(32,33)34-30(26)28(18-24)22-11-7-5-8-12-22/h15-16,18-23H,5-14,17H2,1-4H3,(H,32,33)
InChIKeyFELILAYLQFTBEO-UHFFFAOYSA-N
XLogP9.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[1,9-dicyclohexyl-11-oxo-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl]hydroxylamine
CID 163779587
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
9-cyclopropyl-4,7-di(propan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 171608221
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
9-cyclopropyl-4-(2-methylpropyl)-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 171608240
12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
CID 164665505
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
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
3-cyclopropyl-1-methyl-5-propan-2-ylpyridin-2-one
CID 167337393
2-cyclohexyl-6-propan-2-ylphenol
CID 3058302
3-cyclopropyl-2-methyl-5-propan-2-ylpyridine
CID 142320143

Frequently Asked Questions

What is the IUPAC name of 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 153431509) is 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CC(C)c1cc2c(c(C3CCCCC3)c1)OP(=O)(O)Oc1c(cc(C(C)C)cc1C1CCCCC1)C2.
What is the InChIKey of 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is FELILAYLQFTBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43O4P/c1-20(2)24-15-26-17-27-16-25(21(3)4)19-29(23-13-9-6-10-14-23)31(27)35-36(32,33)34-30(26)28(18-24)22-11-7-5-8-12-22/h15-16,18-23H,5-14,17H2,1-4H3,(H,32,33).
What are the key properties of 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 510.66 g/mol, XLogP of 9.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dicyclohexyl-11-hydroxy-3,7-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 153431509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).