10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate

C45H51O6P — CID 11366101

IUPAC10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@@H](CCC/C=C/C(=O)OCc2ccccc2)OP(=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C45H51O6P/c1-35-29-31-41(45(2,3)37-21-11-5-12-22-37)42(33-35)50-44(47)32-30-38(23-13-6-18-28-43(46)49-34-36-19-9-4-10-20-36)51-52(48,39-24-14-7-15-25-39)40-26-16-8-17-27-40/h4-5,7-12,14-22,24-28,30,32,35,38,41-42H,6,13,23,29,31,33-34H2,1-3H3/b28-18+,32-30+/t35-,38-,41-,42-/m1/s1
InChIKeyYFMBWYMZLHDUDO-GMMMLHJLSA-N
MW718.87 g/mol
LogP9.65
Rot. Bonds16

About 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate

10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate (PubChem CID 11366101) has the molecular formula C45H51O6P and a molecular weight of 718.87 g/mol. Its IUPAC name is 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate.

Molecular Properties

Compound Name10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate
PubChem CID11366101
Molecular FormulaC45H51O6P
Molecular Weight718.87 g/mol
Exact Mass718.34
IUPAC Name10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@@H](CCC/C=C/C(=O)OCc2ccccc2)OP(=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C45H51O6P/c1-35-29-31-41(45(2,3)37-21-11-5-12-22-37)42(33-35)50-44(47)32-30-38(23-13-6-18-28-43(46)49-34-36-19-9-4-10-20-36)51-52(48,39-24-14-7-15-25-39)40-26-16-8-17-27-40/h4-5,7-12,14-22,24-28,30,32,35,38,41-42H,6,13,23,29,31,33-34H2,1-3H3/b28-18+,32-30+/t35-,38-,41-,42-/m1/s1
InChIKeyYFMBWYMZLHDUDO-GMMMLHJLSA-N
XLogP9.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate
CID 10984028
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate
CID 11733356
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate
CID 10094811
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
CID 11431309
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate
CID 101422158
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626

Frequently Asked Questions

What is the IUPAC name of 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate?
The IUPAC name of 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate (CID 11366101) is 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate.
What is the SMILES notation for 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate?
The canonical SMILES for 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@@H](CCC/C=C/C(=O)OCc2ccccc2)OP(=O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate?
The InChIKey is YFMBWYMZLHDUDO-GMMMLHJLSA-N. The full InChI is InChI=1S/C45H51O6P/c1-35-29-31-41(45(2,3)37-21-11-5-12-22-37)42(33-35)50-44(47)32-30-38(23-13-6-18-28-43(46)49-34-36-19-9-4-10-20-36)51-52(48,39-24-14-7-15-25-39)40-26-16-8-17-27-40/h4-5,7-12,14-22,24-28,30,32,35,38,41-42H,6,13,23,29,31,33-34H2,1-3H3/b28-18+,32-30+/t35-,38-,41-,42-/m1/s1.
What are the key properties of 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate?
10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate has a molecular weight of 718.87 g/mol, XLogP of 9.65, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate is sourced from PubChem (CID 11366101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).