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

C24H31NO7 — CID 54708313

IUPAC3-[(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
SMILESC[C@H]1CC[C@@H]2[C@@H](C(=O)c3c(O)c([C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54)cn(O)c3=O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25(31)23(18)29)24(30)8-7-16(26)21-22(24)32-21/h4-5,10-14,16-17,21-22,26-27,30-31H,3,6-9H2,1-2H3/t11-,12-,13-,14-,16+,17-,21+,22+,24+/m0/s1
InChIKeyXYUAOFMUDNWQRJ-UOIYJLCQSA-N
MW445.51 g/mol
LogP1.96
Rot. Bonds3

About 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

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 (PubChem CID 54708313) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID54708313
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name3-[(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
SMILESC[C@H]1CC[C@@H]2[C@@H](C(=O)c3c(O)c([C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54)cn(O)c3=O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25(31)23(18)29)24(30)8-7-16(26)21-22(24)32-21/h4-5,10-14,16-17,21-22,26-27,30-31H,3,6-9H2,1-2H3/t11-,12-,13-,14-,16+,17-,21+,22+,24+/m0/s1
InChIKeyXYUAOFMUDNWQRJ-UOIYJLCQSA-N
XLogP1.96
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
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
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
1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
CID 11564707
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
(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
(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
(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
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
CID 54707557
4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 65121315
8-hydroxy-6-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxo-N-propyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20768034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@@H]2[C@@H](C(=O)c3c(O)c([C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54)cn(O)c3=O)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is XYUAOFMUDNWQRJ-UOIYJLCQSA-N. The full InChI is InChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25(31)23(18)29)24(30)8-7-16(26)21-22(24)32-21/h4-5,10-14,16-17,21-22,26-27,30-31H,3,6-9H2,1-2H3/t11-,12-,13-,14-,16+,17-,21+,22+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.51 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54708313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).