(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one

C24H37NO2 — CID 66773627

IUPAC(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
SMILESC[C@H]1CC[C@@H]2[C@H](C1)c1c([nH]c(C(C)(C)C3CCCCC3)cc1=O)OC2(C)C
InChIInChI=1S/C24H37NO2/c1-15-11-12-18-17(13-15)21-19(26)14-20(25-22(21)27-24(18,4)5)23(2,3)16-9-7-6-8-10-16/h14-18H,6-13H2,1-5H3,(H,25,26)/t15-,17-,18+/m0/s1
InChIKeyDYFHMLWLTCTNPS-RYQLBKOJSA-N
MW371.57 g/mol
LogP5.92
Rot. Bonds2

About (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one

(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one (PubChem CID 66773627) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one.

Molecular Properties

Compound Name(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
PubChem CID66773627
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
SMILESC[C@H]1CC[C@@H]2[C@H](C1)c1c([nH]c(C(C)(C)C3CCCCC3)cc1=O)OC2(C)C
InChIInChI=1S/C24H37NO2/c1-15-11-12-18-17(13-15)21-19(26)14-20(25-22(21)27-24(18,4)5)23(2,3)16-9-7-6-8-10-16/h14-18H,6-13H2,1-5H3,(H,25,26)/t15-,17-,18+/m0/s1
InChIKeyDYFHMLWLTCTNPS-RYQLBKOJSA-N
XLogP5.92
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
The IUPAC name of (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one (CID 66773627) is (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one.
What is the SMILES notation for (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
The canonical SMILES for (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one is C[C@H]1CC[C@@H]2[C@H](C1)c1c([nH]c(C(C)(C)C3CCCCC3)cc1=O)OC2(C)C.
What is the InChIKey of (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
The InChIKey is DYFHMLWLTCTNPS-RYQLBKOJSA-N. The full InChI is InChI=1S/C24H37NO2/c1-15-11-12-18-17(13-15)21-19(26)14-20(25-22(21)27-24(18,4)5)23(2,3)16-9-7-6-8-10-16/h14-18H,6-13H2,1-5H3,(H,25,26)/t15-,17-,18+/m0/s1.
What are the key properties of (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one has a molecular weight of 371.57 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one is sourced from PubChem (CID 66773627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).