[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

C36H50O8 — CID 11433475

IUPAC[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCOc1cccc(-c2cccc(OC)c2OC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C36H50O8/c1-21(2)25-17-15-23(5)19-31(25)41-35(37)43-33-27(11-9-13-29(33)39-7)28-12-10-14-30(40-8)34(28)44-36(38)42-32-20-24(6)16-18-26(32)22(3)4/h9-14,21-26,31-32H,15-20H2,1-8H3/t23-,24-,25+,26+,31-,32-/m1/s1
InChIKeyWTFVEHISOVESAK-QTDZXXNUSA-N
MW610.79 g/mol
LogP9.32
Rot. Bonds9

About [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 11433475) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Name[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID11433475
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCOc1cccc(-c2cccc(OC)c2OC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C36H50O8/c1-21(2)25-17-15-23(5)19-31(25)41-35(37)43-33-27(11-9-13-29(33)39-7)28-12-10-14-30(40-8)34(28)44-36(38)42-32-20-24(6)16-18-26(32)22(3)4/h9-14,21-26,31-32H,15-20H2,1-8H3/t23-,24-,25+,26+,31-,32-/m1/s1
InChIKeyWTFVEHISOVESAK-QTDZXXNUSA-N
XLogP9.32
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-methoxyphenyl)-N-methylcarbamate
CID 58534396
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 139537824
(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 123406645
(5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate
CID 85388952
ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane
CID 142371563
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate
CID 154718116
[(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 138643556
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate
CID 25150173
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 11433475) is [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is COc1cccc(-c2cccc(OC)c2OC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is WTFVEHISOVESAK-QTDZXXNUSA-N. The full InChI is InChI=1S/C36H50O8/c1-21(2)25-17-15-23(5)19-31(25)41-35(37)43-33-27(11-9-13-29(33)39-7)28-12-10-14-30(40-8)34(28)44-36(38)42-32-20-24(6)16-18-26(32)22(3)4/h9-14,21-26,31-32H,15-20H2,1-8H3/t23-,24-,25+,26+,31-,32-/m1/s1.
What are the key properties of [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 610.79 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 11433475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).