[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate

C33H44O8 — CID 163101483

IUPAC[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
SMILESCOc1cc(C[C@H](O)[C@H](CC(=O)C[C@@H](c2ccc(O)c(OC)c2)C2CCC3(CCCC3)CC2)OC(C)=O)ccc1O
InChIInChI=1S/C33H44O8/c1-21(34)41-32(29(38)16-22-6-8-27(36)30(17-22)39-2)20-25(35)19-26(24-7-9-28(37)31(18-24)40-3)23-10-14-33(15-11-23)12-4-5-13-33/h6-9,17-18,23,26,29,32,36-38H,4-5,10-16,19-20H2,1-3H3/t26-,29+,32+/m1/s1
InChIKeyVPZWEGTWYKKAPS-NUAIVLOPSA-N
MW568.71 g/mol
LogP5.83
Rot. Bonds12

About [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate

[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate (PubChem CID 163101483) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
PubChem CID163101483
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
SMILESCOc1cc(C[C@H](O)[C@H](CC(=O)C[C@@H](c2ccc(O)c(OC)c2)C2CCC3(CCCC3)CC2)OC(C)=O)ccc1O
InChIInChI=1S/C33H44O8/c1-21(34)41-32(29(38)16-22-6-8-27(36)30(17-22)39-2)20-25(35)19-26(24-7-9-28(37)31(18-24)40-3)23-10-14-33(15-11-23)12-4-5-13-33/h6-9,17-18,23,26,29,32,36-38H,4-5,10-16,19-20H2,1-3H3/t26-,29+,32+/m1/s1
InChIKeyVPZWEGTWYKKAPS-NUAIVLOPSA-N
XLogP5.83
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

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
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
CID 163095842
[(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
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
[2-hydroxy-6-[13-hydroxy-5-(2-hydroxyethyl)-10-(1H-indol-2-yl)-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 163097488
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
[(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
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
[(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,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
The IUPAC name of [(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) is [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
The canonical SMILES for [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate is COc1cc(C[C@H](O)[C@H](CC(=O)C[C@@H](c2ccc(O)c(OC)c2)C2CCC3(CCCC3)CC2)OC(C)=O)ccc1O.
What is the InChIKey of [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
The InChIKey is VPZWEGTWYKKAPS-NUAIVLOPSA-N. The full InChI is InChI=1S/C33H44O8/c1-21(34)41-32(29(38)16-22-6-8-27(36)30(17-22)39-2)20-25(35)19-26(24-7-9-28(37)31(18-24)40-3)23-10-14-33(15-11-23)12-4-5-13-33/h6-9,17-18,23,26,29,32,36-38H,4-5,10-16,19-20H2,1-3H3/t26-,29+,32+/m1/s1.
What are the key properties of [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate?
[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate has a molecular weight of 568.71 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate is sourced from PubChem (CID 163101483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).