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 163072354

IUPAC6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
SMILESCCC1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2C2C(C)CC(C)CC12C
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)
InChIKeyZUJBUMRATOLVJT-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.07
Rot. Bonds2

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

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 163072354) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 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 Name6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
PubChem CID163072354
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
SMILESCCC1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2C2C(C)CC(C)CC12C
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)
InChIKeyZUJBUMRATOLVJT-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 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 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 163072354) is 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 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 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 CCC1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2C2C(C)CC(C)CC12C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one?
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 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 163072354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).