(6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one

C21H25NO3 — CID 122397576

IUPAC(6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
SMILESC[C@H]1C[C@@H]2[C@H](c3c(c(-c4ccc(O)cc4)c[nH]c3=O)O[C@@H]2C)[C@@H](C)C1
InChIInChI=1S/C21H25NO3/c1-11-8-12(2)18-16(9-11)13(3)25-20-17(10-22-21(24)19(18)20)14-4-6-15(23)7-5-14/h4-7,10-13,16,18,23H,8-9H2,1-3H3,(H,22,24)/t11-,12+,13-,16+,18-/m1/s1
InChIKeyJKHFIPJZPCQUBU-HHQKBZALSA-N
MW339.44 g/mol
LogP4.29
Rot. Bonds1

About (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one

(6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one (PubChem CID 122397576) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one.

Molecular Properties

Compound Name(6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
PubChem CID122397576
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
SMILESC[C@H]1C[C@@H]2[C@H](c3c(c(-c4ccc(O)cc4)c[nH]c3=O)O[C@@H]2C)[C@@H](C)C1
InChIInChI=1S/C21H25NO3/c1-11-8-12(2)18-16(9-11)13(3)25-20-17(10-22-21(24)19(18)20)14-4-6-15(23)7-5-14/h4-7,10-13,16,18,23H,8-9H2,1-3H3,(H,22,24)/t11-,12+,13-,16+,18-/m1/s1
InChIKeyJKHFIPJZPCQUBU-HHQKBZALSA-N
XLogP4.29
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one with MolForge

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(6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
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3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
The IUPAC name of (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one (CID 122397576) is (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one.
What is the SMILES notation for (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
The canonical SMILES for (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one is C[C@H]1C[C@@H]2[C@H](c3c(c(-c4ccc(O)cc4)c[nH]c3=O)O[C@@H]2C)[C@@H](C)C1.
What is the InChIKey of (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
The InChIKey is JKHFIPJZPCQUBU-HHQKBZALSA-N. The full InChI is InChI=1S/C21H25NO3/c1-11-8-12(2)18-16(9-11)13(3)25-20-17(10-22-21(24)19(18)20)14-4-6-15(23)7-5-14/h4-7,10-13,16,18,23H,8-9H2,1-3H3,(H,22,24)/t11-,12+,13-,16+,18-/m1/s1.
What are the key properties of (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
(6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one is sourced from PubChem (CID 122397576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).