[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate

C36H50O8 — CID 163064638

IUPAC[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate
SMILESCCCCC[C@H](Cc1ccc(O)c(OC)c1)[C@@H]1C[C@@H](OC(C)=O)C[C@@H](c2cc(O)c(O)c(O[C@H]3CCC4(CCCC4)C3)c2)O1
InChIInChI=1S/C36H50O8/c1-4-5-6-9-25(16-24-10-11-29(38)33(17-24)41-3)31-20-28(42-23(2)37)21-32(44-31)26-18-30(39)35(40)34(19-26)43-27-12-15-36(22-27)13-7-8-14-36/h10-11,17-19,25,27-28,31-32,38-40H,4-9,12-16,20-22H2,1-3H3/t25-,27+,28-,31+,32+/m1/s1
InChIKeyKNJVBEGUJATRJI-XIOOKUSHSA-N
MW610.79 g/mol
LogP7.89
Rot. Bonds12

About [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate

[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate (PubChem CID 163064638) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate
PubChem CID163064638
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate
SMILESCCCCC[C@H](Cc1ccc(O)c(OC)c1)[C@@H]1C[C@@H](OC(C)=O)C[C@@H](c2cc(O)c(O)c(O[C@H]3CCC4(CCCC4)C3)c2)O1
InChIInChI=1S/C36H50O8/c1-4-5-6-9-25(16-24-10-11-29(38)33(17-24)41-3)31-20-28(42-23(2)37)21-32(44-31)26-18-30(39)35(40)34(19-26)43-27-12-15-36(22-27)13-7-8-14-36/h10-11,17-19,25,27-28,31-32,38-40H,4-9,12-16,20-22H2,1-3H3/t25-,27+,28-,31+,32+/m1/s1
InChIKeyKNJVBEGUJATRJI-XIOOKUSHSA-N
XLogP7.89
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate with MolForge

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Related Compounds

[2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162826908
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162830870
[(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 163084458
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CID 11989921
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712
[(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
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
[(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 [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate?
The IUPAC name of [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate (CID 163064638) is [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate is CCCCC[C@H](Cc1ccc(O)c(OC)c1)[C@@H]1C[C@@H](OC(C)=O)C[C@@H](c2cc(O)c(O)c(O[C@H]3CCC4(CCCC4)C3)c2)O1.
What is the InChIKey of [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate?
The InChIKey is KNJVBEGUJATRJI-XIOOKUSHSA-N. The full InChI is InChI=1S/C36H50O8/c1-4-5-6-9-25(16-24-10-11-29(38)33(17-24)41-3)31-20-28(42-23(2)37)21-32(44-31)26-18-30(39)35(40)34(19-26)43-27-12-15-36(22-27)13-7-8-14-36/h10-11,17-19,25,27-28,31-32,38-40H,4-9,12-16,20-22H2,1-3H3/t25-,27+,28-,31+,32+/m1/s1.
What are the key properties of [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate?
[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate has a molecular weight of 610.79 g/mol, XLogP of 7.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate is sourced from PubChem (CID 163064638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).