[(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate

C36H36O10 — CID 132529570

IUPAC[(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
SMILESCOc1ccc(COCC2=CC(OCc3ccc(OC)cc3)[C@@H](OCc3ccc(OC)cc3)[C@H](OC(=O)c3ccco3)C2=O)cc1
InChIInChI=1S/C36H36O10/c1-39-28-12-6-24(7-13-28)20-42-23-27-19-32(44-21-25-8-14-29(40-2)15-9-25)34(45-22-26-10-16-30(41-3)17-11-26)35(33(27)37)46-36(38)31-5-4-18-43-31/h4-19,32,34-35H,20-23H2,1-3H3/t32?,34-,35-/m1/s1
InChIKeySWBPCNHKFXRPDS-MRMDFWARSA-N
MW628.67 g/mol
LogP5.73
Rot. Bonds15

About [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate

[(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate (PubChem CID 132529570) has the molecular formula C36H36O10 and a molecular weight of 628.67 g/mol. Its IUPAC name is [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
PubChem CID132529570
Molecular FormulaC36H36O10
Molecular Weight628.67 g/mol
Exact Mass628.23
IUPAC Name[(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
SMILESCOc1ccc(COCC2=CC(OCc3ccc(OC)cc3)[C@@H](OCc3ccc(OC)cc3)[C@H](OC(=O)c3ccco3)C2=O)cc1
InChIInChI=1S/C36H36O10/c1-39-28-12-6-24(7-13-28)20-42-23-27-19-32(44-21-25-8-14-29(40-2)15-9-25)34(45-22-26-10-16-30(41-3)17-11-26)35(33(27)37)46-36(38)31-5-4-18-43-31/h4-19,32,34-35H,20-23H2,1-3H3/t32?,34-,35-/m1/s1
InChIKeySWBPCNHKFXRPDS-MRMDFWARSA-N
XLogP5.73
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[2-(4-methoxybenzoyl)oxyphenyl] furan-2-carboxylate
CID 91715138
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
CID 71818348
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 132933787
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 2456748

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?
The IUPAC name of [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate (CID 132529570) is [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate is COc1ccc(COCC2=CC(OCc3ccc(OC)cc3)[C@@H](OCc3ccc(OC)cc3)[C@H](OC(=O)c3ccco3)C2=O)cc1.
What is the InChIKey of [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?
The InChIKey is SWBPCNHKFXRPDS-MRMDFWARSA-N. The full InChI is InChI=1S/C36H36O10/c1-39-28-12-6-24(7-13-28)20-42-23-27-19-32(44-21-25-8-14-29(40-2)15-9-25)34(45-22-26-10-16-30(41-3)17-11-26)35(33(27)37)46-36(38)31-5-4-18-43-31/h4-19,32,34-35H,20-23H2,1-3H3/t32?,34-,35-/m1/s1.
What are the key properties of [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?
[(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate has a molecular weight of 628.67 g/mol, XLogP of 5.73, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate is sourced from PubChem (CID 132529570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).