(2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one

C25H31NO5 — CID 171352868

IUPAC(2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
SMILESCO[C@@H]1c2c(c(-c3ccc(O)cc3)c[nH]c2=O)O[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](C)O)[C@@H]1C
InChIInChI=1S/C25H31NO5/c1-14(12-15(2)17(4)27)6-11-21-16(3)23(30-5)22-24(31-21)20(13-26-25(22)29)18-7-9-19(28)10-8-18/h6-13,15-17,21,23,27-28H,1-5H3,(H,26,29)/b11-6+,14-12+/t15-,16-,17+,21-,23-/m0/s1
InChIKeyYQGOVEGBDMSLSR-KMMNQZMOSA-N
MW425.53 g/mol
LogP4.35
Rot. Bonds6

About (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one

(2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one (PubChem CID 171352868) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name(2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
PubChem CID171352868
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
SMILESCO[C@@H]1c2c(c(-c3ccc(O)cc3)c[nH]c2=O)O[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](C)O)[C@@H]1C
InChIInChI=1S/C25H31NO5/c1-14(12-15(2)17(4)27)6-11-21-16(3)23(30-5)22-24(31-21)20(13-26-25(22)29)18-7-9-19(28)10-8-18/h6-13,15-17,21,23,27-28H,1-5H3,(H,26,29)/b11-6+,14-12+/t15-,16-,17+,21-,23-/m0/s1
InChIKeyYQGOVEGBDMSLSR-KMMNQZMOSA-N
XLogP4.35
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The IUPAC name of (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one (CID 171352868) is (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The canonical SMILES for (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one is CO[C@@H]1c2c(c(-c3ccc(O)cc3)c[nH]c2=O)O[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](C)O)[C@@H]1C.
What is the InChIKey of (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The InChIKey is YQGOVEGBDMSLSR-KMMNQZMOSA-N. The full InChI is InChI=1S/C25H31NO5/c1-14(12-15(2)17(4)27)6-11-21-16(3)23(30-5)22-24(31-21)20(13-26-25(22)29)18-7-9-19(28)10-8-18/h6-13,15-17,21,23,27-28H,1-5H3,(H,26,29)/b11-6+,14-12+/t15-,16-,17+,21-,23-/m0/s1.
What are the key properties of (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
(2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one has a molecular weight of 425.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-4-methoxy-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 171352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).