1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene

C40H60O6P2 — CID 102072005

IUPAC1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
SMILESCCOP(=O)(C#CP(=O)(OCC)c1ccc(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1)c1ccc(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C40H60O6P2/c1-9-45-47(41,35-17-13-33(14-18-35)27-43-39-25-31(7)11-21-37(39)29(3)4)23-24-48(42,46-10-2)36-19-15-34(16-20-36)28-44-40-26-32(8)12-22-38(40)30(5)6/h13-20,29-32,37-40H,9-12,21-22,25-28H2,1-8H3/t31-,32-,37+,38+,39-,40-,47?,48?/m1/s1
InChIKeyMXPLHSQMMYILGP-MDBSMLOBSA-N
MW698.86 g/mol
LogP10.14
Rot. Bonds14

About 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene

1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene (PubChem CID 102072005) has the molecular formula C40H60O6P2 and a molecular weight of 698.86 g/mol. Its IUPAC name is 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene.

Molecular Properties

Compound Name1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
PubChem CID102072005
Molecular FormulaC40H60O6P2
Molecular Weight698.86 g/mol
Exact Mass698.39
IUPAC Name1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
SMILESCCOP(=O)(C#CP(=O)(OCC)c1ccc(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1)c1ccc(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C40H60O6P2/c1-9-45-47(41,35-17-13-33(14-18-35)27-43-39-25-31(7)11-21-37(39)29(3)4)23-24-48(42,46-10-2)36-19-15-34(16-20-36)28-44-40-26-32(8)12-22-38(40)30(5)6/h13-20,29-32,37-40H,9-12,21-22,25-28H2,1-8H3/t31-,32-,37+,38+,39-,40-,47?,48?/m1/s1
InChIKeyMXPLHSQMMYILGP-MDBSMLOBSA-N
XLogP10.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene with MolForge

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Related Compounds

1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 101180601
2-[4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 105349458
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
CID 10661260
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
2-bromo-1-fluoro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzene
CID 63458044
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
2-chloro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine
CID 55195389
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene?
The IUPAC name of 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene (CID 102072005) is 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene.
What is the SMILES notation for 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene?
The canonical SMILES for 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene is CCOP(=O)(C#CP(=O)(OCC)c1ccc(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1)c1ccc(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene?
The InChIKey is MXPLHSQMMYILGP-MDBSMLOBSA-N. The full InChI is InChI=1S/C40H60O6P2/c1-9-45-47(41,35-17-13-33(14-18-35)27-43-39-25-31(7)11-21-37(39)29(3)4)23-24-48(42,46-10-2)36-19-15-34(16-20-36)28-44-40-26-32(8)12-22-38(40)30(5)6/h13-20,29-32,37-40H,9-12,21-22,25-28H2,1-8H3/t31-,32-,37+,38+,39-,40-,47?,48?/m1/s1.
What are the key properties of 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene?
1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene has a molecular weight of 698.86 g/mol, XLogP of 10.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene is sourced from PubChem (CID 102072005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).