4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one

C24H31NO6 — CID 163013276

IUPAC4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one
SMILESCC1CCC2C(C=CC(C)C2C(=O)c2c3c(c[nH]c2=O)C2(O)CCC(O)C(O)C2O3)C1
InChIInChI=1S/C24H31NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-21-15(10-25-23(18)29)24(30)8-7-16(26)19(27)22(24)31-21/h4-5,10-14,16-17,19,22,26-27,30H,3,6-9H2,1-2H3,(H,25,29)
InChIKeyZBVSQEYSJDLSLO-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.90
Rot. Bonds2

About 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one

4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one (PubChem CID 163013276) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one
PubChem CID163013276
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one
SMILESCC1CCC2C(C=CC(C)C2C(=O)c2c3c(c[nH]c2=O)C2(O)CCC(O)C(O)C2O3)C1
InChIInChI=1S/C24H31NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-21-15(10-25-23(18)29)24(30)8-7-16(26)19(27)22(24)31-21/h4-5,10-14,16-17,19,22,26-27,30H,3,6-9H2,1-2H3,(H,25,29)
InChIKeyZBVSQEYSJDLSLO-UHFFFAOYSA-N
XLogP1.90
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one with MolForge

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Related Compounds

3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-[(1S,2R,3S,4R)-2,3,4-trihydroxy-1-methoxycyclohexyl]-1H-pyridin-2-one
CID 163111964
3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one
CID 163102881
3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(1R,2R,5R,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-1,4-dihydroxypyridin-2-one
CID 54708313
3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
CID 162902053
[5-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-6-oxo-3-pyridinyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 162914556
1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
CID 11564707
(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 166646217
(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
CID 162897290
(1R,10S,11R,12S,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-[(E)-prop-1-enyl]-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione
CID 155562460
3a-hydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 73025693
(4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
CID 139590440
(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
CID 11631836

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one?
The IUPAC name of 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one (CID 163013276) is 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one.
What is the SMILES notation for 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one?
The canonical SMILES for 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one is CC1CCC2C(C=CC(C)C2C(=O)c2c3c(c[nH]c2=O)C2(O)CCC(O)C(O)C2O3)C1.
What is the InChIKey of 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one?
The InChIKey is ZBVSQEYSJDLSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-21-15(10-25-23(18)29)24(30)8-7-16(26)19(27)22(24)31-21/h4-5,10-14,16-17,19,22,26-27,30H,3,6-9H2,1-2H3,(H,25,29).
What are the key properties of 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one?
4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one has a molecular weight of 429.51 g/mol, XLogP of 1.90, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one is sourced from PubChem (CID 163013276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).