[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate

C34H46O8 — CID 163082306

IUPAC[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
SMILESCOc1cc(C(CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(C)=O)C2CCC3(CCCC3)CC2)ccc1O
InChIInChI=1S/C34H46O8/c1-23(36)42-28(8-5-24-6-9-31(39)33(19-24)41-18-17-35)21-27(37)22-29(26-7-10-30(38)32(20-26)40-2)25-11-15-34(16-12-25)13-3-4-14-34/h6-7,9-10,19-20,25,28-29,35,38-39H,3-5,8,11-18,21-22H2,1-2H3
InChIKeyHFFHWLMWIACENW-UHFFFAOYSA-N
MW582.73 g/mol
LogP6.23
Rot. Bonds14

About [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate

[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate (PubChem CID 163082306) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate.

Molecular Properties

Compound Name[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
PubChem CID163082306
Molecular FormulaC34H46O8
Molecular Weight582.73 g/mol
Exact Mass582.32
IUPAC Name[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
SMILESCOc1cc(C(CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(C)=O)C2CCC3(CCCC3)CC2)ccc1O
InChIInChI=1S/C34H46O8/c1-23(36)42-28(8-5-24-6-9-31(39)33(19-24)41-18-17-35)21-27(37)22-29(26-7-10-30(38)32(20-26)40-2)25-11-15-34(16-12-25)13-3-4-14-34/h6-7,9-10,19-20,25,28-29,35,38-39H,3-5,8,11-18,21-22H2,1-2H3
InChIKeyHFFHWLMWIACENW-UHFFFAOYSA-N
XLogP6.23
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
[(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
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(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
[(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)-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
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
CID 163142463
[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
CID 163182202
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926

Frequently Asked Questions

What is the IUPAC name of [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
The IUPAC name of [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) is [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate.
What is the SMILES notation for [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
The canonical SMILES for [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate is COc1cc(C(CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(C)=O)C2CCC3(CCCC3)CC2)ccc1O.
What is the InChIKey of [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
The InChIKey is HFFHWLMWIACENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O8/c1-23(36)42-28(8-5-24-6-9-31(39)33(19-24)41-18-17-35)21-27(37)22-29(26-7-10-30(38)32(20-26)40-2)25-11-15-34(16-12-25)13-3-4-14-34/h6-7,9-10,19-20,25,28-29,35,38-39H,3-5,8,11-18,21-22H2,1-2H3.
What are the key properties of [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate has a molecular weight of 582.73 g/mol, XLogP of 6.23, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate is sourced from PubChem (CID 163082306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).