[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate

C30H33NO9 — CID 162901016

IUPAC[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate
SMILESCOc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C(=O)NCCc3ccc(O)cc3)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C30H33NO9/c1-17(32)39-16-22-27(30(36)31-13-12-18-4-8-21(33)9-5-18)29(20-7-11-24(35)26(15-20)38-3)40-28(22)19-6-10-23(34)25(14-19)37-2/h4-11,14-15,22,27-29,33-35H,12-13,16H2,1-3H3,(H,31,36)/t22-,27-,28+,29+/m1/s1
InChIKeyQJCJQOHFWDDBIP-BWUJXXCWSA-N
MW551.59 g/mol
LogP3.79
Rot. Bonds10

About [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate

[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate (PubChem CID 162901016) has the molecular formula C30H33NO9 and a molecular weight of 551.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate
PubChem CID162901016
Molecular FormulaC30H33NO9
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate
SMILESCOc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C(=O)NCCc3ccc(O)cc3)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C30H33NO9/c1-17(32)39-16-22-27(30(36)31-13-12-18-4-8-21(33)9-5-18)29(20-7-11-24(35)26(15-20)38-3)40-28(22)19-6-10-23(34)25(14-19)37-2/h4-11,14-15,22,27-29,33-35H,12-13,16H2,1-3H3,(H,31,36)/t22-,27-,28+,29+/m1/s1
InChIKeyQJCJQOHFWDDBIP-BWUJXXCWSA-N
XLogP3.79
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 71524305
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 162888059
[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 102004562
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
CID 163004850
[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
CID 138990084
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
(1S,2R)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
CID 71448964
2-amino-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 67520120

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate (CID 162901016) is [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate is COc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C(=O)NCCc3ccc(O)cc3)[C@H]2COC(C)=O)ccc1O.
What is the InChIKey of [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate?
The InChIKey is QJCJQOHFWDDBIP-BWUJXXCWSA-N. The full InChI is InChI=1S/C30H33NO9/c1-17(32)39-16-22-27(30(36)31-13-12-18-4-8-21(33)9-5-18)29(20-7-11-24(35)26(15-20)38-3)40-28(22)19-6-10-23(34)25(14-19)37-2/h4-11,14-15,22,27-29,33-35H,12-13,16H2,1-3H3,(H,31,36)/t22-,27-,28+,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate?
[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate has a molecular weight of 551.59 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate is sourced from PubChem (CID 162901016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).