methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane

C36H48O5P2 — CID 155575722

IUPACmethoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane
SMILESCCCCCCC(C)(C)c1cc(OP(OC)c2ccccc2)c(C2C=C(C)CCC2)c(OP(=O)(OC)c2ccccc2)c1
InChIInChI=1S/C36H48O5P2/c1-7-8-9-16-24-36(3,4)30-26-33(40-42(38-5)31-20-12-10-13-21-31)35(29-19-17-18-28(2)25-29)34(27-30)41-43(37,39-6)32-22-14-11-15-23-32/h10-15,20-23,25-27,29H,7-9,16-19,24H2,1-6H3
InChIKeyGJTMOKYRDDTEDX-UHFFFAOYSA-N
MW622.72 g/mol
LogP10.35
Rot. Bonds15

About methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane

methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane (PubChem CID 155575722) has the molecular formula C36H48O5P2 and a molecular weight of 622.72 g/mol. Its IUPAC name is methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane.

Molecular Properties

Compound Namemethoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane
PubChem CID155575722
Molecular FormulaC36H48O5P2
Molecular Weight622.72 g/mol
Exact Mass622.30
IUPAC Namemethoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane
SMILESCCCCCCC(C)(C)c1cc(OP(OC)c2ccccc2)c(C2C=C(C)CCC2)c(OP(=O)(OC)c2ccccc2)c1
InChIInChI=1S/C36H48O5P2/c1-7-8-9-16-24-36(3,4)30-26-33(40-42(38-5)31-20-12-10-13-21-31)35(29-19-17-18-28(2)25-29)34(27-30)41-43(37,39-6)32-22-14-11-15-23-32/h10-15,20-23,25-27,29H,7-9,16-19,24H2,1-6H3
InChIKeyGJTMOKYRDDTEDX-UHFFFAOYSA-N
XLogP10.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
CID 155461245
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
3-ethoxy-2-[3-(fluoromethyl)cyclohex-2-en-1-yl]-5-(2-methyloctan-2-yl)phenol
CID 146508229
[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
CID 155575836
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
CID 57434804
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 155575668

Frequently Asked Questions

What is the IUPAC name of methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane?
The IUPAC name of methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane (CID 155575722) is methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane.
What is the SMILES notation for methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane?
The canonical SMILES for methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane is CCCCCCC(C)(C)c1cc(OP(OC)c2ccccc2)c(C2C=C(C)CCC2)c(OP(=O)(OC)c2ccccc2)c1.
What is the InChIKey of methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane?
The InChIKey is GJTMOKYRDDTEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O5P2/c1-7-8-9-16-24-36(3,4)30-26-33(40-42(38-5)31-20-12-10-13-21-31)35(29-19-17-18-28(2)25-29)34(27-30)41-43(37,39-6)32-22-14-11-15-23-32/h10-15,20-23,25-27,29H,7-9,16-19,24H2,1-6H3.
What are the key properties of methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane?
methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane has a molecular weight of 622.72 g/mol, XLogP of 10.35, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane is sourced from PubChem (CID 155575722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).