(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one

C23H29NO3 — CID 16664201

IUPAC(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
SMILESCC[C@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@H]2[C@H](C)C[C@H](C)C[C@]12C
InChIInChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26)/t13-,14+,18+,20+,23+/m0/s1
InChIKeyZUJBUMRATOLVJT-VIBJKCLASA-N
MW367.49 g/mol
LogP5.07
Rot. Bonds2

About (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one

(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one (PubChem CID 16664201) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one.

Molecular Properties

Compound Name(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
PubChem CID16664201
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
SMILESCC[C@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@H]2[C@H](C)C[C@H](C)C[C@]12C
InChIInChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26)/t13-,14+,18+,20+,23+/m0/s1
InChIKeyZUJBUMRATOLVJT-VIBJKCLASA-N
XLogP5.07
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one?
The IUPAC name of (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one (CID 16664201) is (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one.
What is the SMILES notation for (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one?
The canonical SMILES for (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one is CC[C@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@H]2[C@H](C)C[C@H](C)C[C@]12C.
What is the InChIKey of (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one?
The InChIKey is ZUJBUMRATOLVJT-VIBJKCLASA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26)/t13-,14+,18+,20+,23+/m0/s1.
What are the key properties of (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one?
(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one has a molecular weight of 367.49 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one is sourced from PubChem (CID 16664201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).