1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one

C28H35NO10 — CID 170989106

IUPAC1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c1=O
InChIInChI=1S/C28H35NO10/c1-5-15(2)12-16(3)6-11-20(32)22-23(33)19(17-7-9-18(31)10-8-17)13-29(27(22)36)39-28-25(35)24(34)26(37-4)21(14-30)38-28/h6-13,15,21,24-26,28,30-31,33-35H,5,14H2,1-4H3/b11-6+,16-12+/t15-,21-,24-,25-,26-,28+/m1/s1
InChIKeyYMIRNPJAEIOSGI-SZKWZXLKSA-N
MW545.59 g/mol
LogP1.54
Rot. Bonds10

About 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one

1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one (PubChem CID 170989106) has the molecular formula C28H35NO10 and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
PubChem CID170989106
Molecular FormulaC28H35NO10
Molecular Weight545.59 g/mol
Exact Mass545.23
IUPAC Name1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c1=O
InChIInChI=1S/C28H35NO10/c1-5-15(2)12-16(3)6-11-20(32)22-23(33)19(17-7-9-18(31)10-8-17)13-29(27(22)36)39-28-25(35)24(34)26(37-4)21(14-30)38-28/h6-13,15,21,24-26,28,30-31,33-35H,5,14H2,1-4H3/b11-6+,16-12+/t15-,21-,24-,25-,26-,28+/m1/s1
InChIKeyYMIRNPJAEIOSGI-SZKWZXLKSA-N
XLogP1.54
TPSA167.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 102274085
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
4-hydroxy-3-[(2E,4E,6R,7R)-7-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one
CID 139586596
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 101177678
(2S,3S)-8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,6-dihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
CID 86573929
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
6-(hydroxymethyl)-5-methoxy-2-phosphanyloxyoxane-3,4-diol
CID 159542010
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The IUPAC name of 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one (CID 170989106) is 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one is CC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c1=O.
What is the InChIKey of 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The InChIKey is YMIRNPJAEIOSGI-SZKWZXLKSA-N. The full InChI is InChI=1S/C28H35NO10/c1-5-15(2)12-16(3)6-11-20(32)22-23(33)19(17-7-9-18(31)10-8-17)13-29(27(22)36)39-28-25(35)24(34)26(37-4)21(14-30)38-28/h6-13,15,21,24-26,28,30-31,33-35H,5,14H2,1-4H3/b11-6+,16-12+/t15-,21-,24-,25-,26-,28+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one has a molecular weight of 545.59 g/mol, XLogP of 1.54, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one is sourced from PubChem (CID 170989106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).