[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate

C32H44O9 — CID 163019091

IUPAC[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
SMILESCOc1cc([C@H](CC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)[C@@H]2CCC[C@H](CCO)C2)ccc1O
InChIInChI=1S/C32H44O9/c1-21(35)41-27(9-6-23-7-10-30(38)32(17-23)40-15-14-34)19-26(36)20-28(24-5-3-4-22(16-24)12-13-33)25-8-11-29(37)31(18-25)39-2/h7-8,10-11,17-18,22,24,27-28,33-34,37-38H,3-6,9,12-16,19-20H2,1-2H3/t22-,24-,27-,28-/m1/s1
InChIKeyCGJRDEPACUDVMH-SAYRZEODSA-N
MW572.70 g/mol
LogP4.66
Rot. Bonds16

About [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate

[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate (PubChem CID 163019091) has the molecular formula C32H44O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
PubChem CID163019091
Molecular FormulaC32H44O9
Molecular Weight572.70 g/mol
Exact Mass572.30
IUPAC Name[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
SMILESCOc1cc([C@H](CC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)[C@@H]2CCC[C@H](CCO)C2)ccc1O
InChIInChI=1S/C32H44O9/c1-21(35)41-27(9-6-23-7-10-30(38)32(17-23)40-15-14-34)19-26(36)20-28(24-5-3-4-22(16-24)12-13-33)25-8-11-29(37)31(18-25)39-2/h7-8,10-11,17-18,22,24,27-28,33-34,37-38H,3-6,9,12-16,19-20H2,1-2H3/t22-,24-,27-,28-/m1/s1
InChIKeyCGJRDEPACUDVMH-SAYRZEODSA-N
XLogP4.66
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate with MolForge

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Related Compounds

[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163082306
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163101483
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
CID 163095842
[(3R)-6-[(2R,3S,8S)-13-hydroxy-10-[[[(1R)-1-hydroxypropyl]amino]methyl]-14-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate
CID 162831284
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate
CID 162872164
[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163128756
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(3R)-1-(4-hydroxy-3-methoxyphenyl)-6-[(2'R,3'S,8'S)-13'-hydroxy-14'-methoxy-10'-(propylaminomethyl)spiro[cyclopentane-1,6'-tricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene]-2'-yl]-5-oxohexan-3-yl] acetate
CID 162861301

Frequently Asked Questions

What is the IUPAC name of [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate?
The IUPAC name of [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate (CID 163019091) is [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate.
What is the SMILES notation for [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate?
The canonical SMILES for [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate is COc1cc([C@H](CC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)[C@@H]2CCC[C@H](CCO)C2)ccc1O.
What is the InChIKey of [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate?
The InChIKey is CGJRDEPACUDVMH-SAYRZEODSA-N. The full InChI is InChI=1S/C32H44O9/c1-21(35)41-27(9-6-23-7-10-30(38)32(17-23)40-15-14-34)19-26(36)20-28(24-5-3-4-22(16-24)12-13-33)25-8-11-29(37)31(18-25)39-2/h7-8,10-11,17-18,22,24,27-28,33-34,37-38H,3-6,9,12-16,19-20H2,1-2H3/t22-,24-,27-,28-/m1/s1.
What are the key properties of [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate?
[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate has a molecular weight of 572.70 g/mol, XLogP of 4.66, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate is sourced from PubChem (CID 163019091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).