[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

C26H33NO8 — CID 162914556

IUPAC[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
SMILESCC(=O)OC1CCC(O)(c2cn(O)c(=O)c(C(=O)C3C(C)C=CC4CC(C)CCC43)c2O)C2OC12
InChIInChI=1S/C26H33NO8/c1-12-4-7-16-15(10-12)6-5-13(2)19(16)22(30)20-21(29)17(11-27(33)25(20)31)26(32)9-8-18(34-14(3)28)23-24(26)35-23/h5-6,11-13,15-16,18-19,23-24,29,32-33H,4,7-10H2,1-3H3
InChIKeyXJGASSGRQMFKDJ-UHFFFAOYSA-N
MW487.55 g/mol
LogP2.53
Rot. Bonds4

About [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

[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 (PubChem CID 162914556) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162914556
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name[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
SMILESCC(=O)OC1CCC(O)(c2cn(O)c(=O)c(C(=O)C3C(C)C=CC4CC(C)CCC43)c2O)C2OC12
InChIInChI=1S/C26H33NO8/c1-12-4-7-16-15(10-12)6-5-13(2)19(16)22(30)20-21(29)17(11-27(33)25(20)31)26(32)9-8-18(34-14(3)28)23-24(26)35-23/h5-6,11-13,15-16,18-19,23-24,29,32-33H,4,7-10H2,1-3H3
InChIKeyXJGASSGRQMFKDJ-UHFFFAOYSA-N
XLogP2.53
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [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 with MolForge

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Related Compounds

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
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
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-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one
CID 163102881
[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate
CID 58788414
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 143547378
(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
(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
(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
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 164821961
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 176899495

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CCC(O)(c2cn(O)c(=O)c(C(=O)C3C(C)C=CC4CC(C)CCC43)c2O)C2OC12.
What is the InChIKey of [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?
The InChIKey is XJGASSGRQMFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO8/c1-12-4-7-16-15(10-12)6-5-13(2)19(16)22(30)20-21(29)17(11-27(33)25(20)31)26(32)9-8-18(34-14(3)28)23-24(26)35-23/h5-6,11-13,15-16,18-19,23-24,29,32-33H,4,7-10H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 487.55 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162914556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).