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

C25H35NO7 — CID 163111964

IUPAC3-[(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
SMILESCO[C@]1(c2c[nH]c(=O)c(C(=O)[C@H]3[C@@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H35NO7/c1-12-4-7-15-14(10-12)6-5-13(2)18(15)22(30)19-20(28)16(11-26-24(19)32)25(33-3)9-8-17(27)21(29)23(25)31/h5-6,11-15,17-18,21,23,27,29,31H,4,7-10H2,1-3H3,(H2,26,28,32)/t12-,13-,14-,15-,17-,18-,21+,23-,25+/m1/s1
InChIKeyONECZFKUWUBNAO-YQWLYJFGSA-N
MW461.56 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 163111964) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163111964
Molecular FormulaC25H35NO7
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name3-[(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
SMILESCO[C@]1(c2c[nH]c(=O)c(C(=O)[C@H]3[C@@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H35NO7/c1-12-4-7-15-14(10-12)6-5-13(2)18(15)22(30)19-20(28)16(11-26-24(19)32)25(33-3)9-8-17(27)21(29)23(25)31/h5-6,11-15,17-18,21,23,27,29,31H,4,7-10H2,1-3H3,(H2,26,28,32)/t12-,13-,14-,15-,17-,18-,21+,23-,25+/m1/s1
InChIKeyONECZFKUWUBNAO-YQWLYJFGSA-N
XLogP1.86
TPSA140.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
CID 11564707
[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
(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
3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 163005077
(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
methyl 8-hydroxy-6-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 20768054
(1R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 101399341
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@]1(c2c[nH]c(=O)c(C(=O)[C@H]3[C@@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is ONECZFKUWUBNAO-YQWLYJFGSA-N. The full InChI is InChI=1S/C25H35NO7/c1-12-4-7-15-14(10-12)6-5-13(2)18(15)22(30)19-20(28)16(11-26-24(19)32)25(33-3)9-8-17(27)21(29)23(25)31/h5-6,11-15,17-18,21,23,27,29,31H,4,7-10H2,1-3H3,(H2,26,28,32)/t12-,13-,14-,15-,17-,18-,21+,23-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.56 g/mol, XLogP of 1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163111964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).