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

C21H25NO4 — CID 139584240

IUPAC(6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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]1[C@H](O)[C@@H](C)C[C@@H]2[C@@H]1c1c(c(-c3ccc(O)cc3)c[nH]c1=O)O[C@H]2C
InChIInChI=1S/C21H25NO4/c1-10-8-15-12(3)26-20-16(13-4-6-14(23)7-5-13)9-22-21(25)18(20)17(15)11(2)19(10)24/h4-7,9-12,15,17,19,23-24H,8H2,1-3H3,(H,22,25)/t10-,11+,12-,15-,17+,19+/m0/s1
InChIKeyAUGZUCOCYQVSPC-PIHMXPPNSA-N
MW355.43 g/mol
LogP3.27
Rot. Bonds1

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

(6S,6aR,8S,9R,10R,10aR)-9-hydroxy-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one (PubChem CID 139584240) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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(6S,6aR,8S,9R,10R,10aR)-9-hydroxy-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
PubChem CID139584240
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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]1[C@H](O)[C@@H](C)C[C@@H]2[C@@H]1c1c(c(-c3ccc(O)cc3)c[nH]c1=O)O[C@H]2C
InChIInChI=1S/C21H25NO4/c1-10-8-15-12(3)26-20-16(13-4-6-14(23)7-5-13)9-22-21(25)18(20)17(15)11(2)19(10)24/h4-7,9-12,15,17,19,23-24H,8H2,1-3H3,(H,22,25)/t10-,11+,12-,15-,17+,19+/m0/s1
InChIKeyAUGZUCOCYQVSPC-PIHMXPPNSA-N
XLogP3.27
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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 (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one (CID 139584240) is (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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 (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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 (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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]1[C@H](O)[C@@H](C)C[C@@H]2[C@@H]1c1c(c(-c3ccc(O)cc3)c[nH]c1=O)O[C@H]2C.
What is the InChIKey of (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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 AUGZUCOCYQVSPC-PIHMXPPNSA-N. The full InChI is InChI=1S/C21H25NO4/c1-10-8-15-12(3)26-20-16(13-4-6-14(23)7-5-13)9-22-21(25)18(20)17(15)11(2)19(10)24/h4-7,9-12,15,17,19,23-24H,8H2,1-3H3,(H,22,25)/t10-,11+,12-,15-,17+,19+/m0/s1.
What are the key properties of (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one?
(6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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 355.43 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,8S,9R,10R,10aR)-9-hydroxy-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 139584240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).