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

C24H29NO4 — CID 171349161

IUPAC(2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
SMILESCC[C@H](C)/C=C(C)/C=C/[C@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@H](O)[C@@H]1C
InChIInChI=1S/C24H29NO4/c1-5-14(2)12-15(3)6-11-20-16(4)22(27)21-23(29-20)19(13-25-24(21)28)17-7-9-18(26)10-8-17/h6-14,16,20,22,26-27H,5H2,1-4H3,(H,25,28)/b11-6+,15-12+/t14-,16+,20+,22+/m0/s1
InChIKeyGDMBOEYTLRUBGV-SWDKIJDGSA-N
MW395.50 g/mol
LogP4.73
Rot. Bonds5

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

(2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one (PubChem CID 171349161) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name(2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
PubChem CID171349161
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
SMILESCC[C@H](C)/C=C(C)/C=C/[C@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@H](O)[C@@H]1C
InChIInChI=1S/C24H29NO4/c1-5-14(2)12-15(3)6-11-20-16(4)22(27)21-23(29-20)19(13-25-24(21)28)17-7-9-18(26)10-8-17/h6-14,16,20,22,26-27H,5H2,1-4H3,(H,25,28)/b11-6+,15-12+/t14-,16+,20+,22+/m0/s1
InChIKeyGDMBOEYTLRUBGV-SWDKIJDGSA-N
XLogP4.73
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The IUPAC name of (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one (CID 171349161) is (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The canonical SMILES for (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one is CC[C@H](C)/C=C(C)/C=C/[C@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@H](O)[C@@H]1C.
What is the InChIKey of (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The InChIKey is GDMBOEYTLRUBGV-SWDKIJDGSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-14(2)12-15(3)6-11-20-16(4)22(27)21-23(29-20)19(13-25-24(21)28)17-7-9-18(26)10-8-17/h6-14,16,20,22,26-27H,5H2,1-4H3,(H,25,28)/b11-6+,15-12+/t14-,16+,20+,22+/m0/s1.
What are the key properties of (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
(2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one has a molecular weight of 395.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-4-hydroxy-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 171349161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).