methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate

C26H43NO6 — CID 158925624

IUPACmethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate
SMILESC.C.C.C.CCC(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)Nc1ccccc1O
InChIInChI=1S/C22H27NO6.4CH4/c1-3-12(20(25)23-16-6-4-5-7-17(16)24)8-11(2)21(26)28-18-13-9-14-15(10-13)22(27)29-19(14)18;;;;/h4-7,11-15,18-19,24H,3,8-10H2,1-2H3,(H,23,25);4*1H4
InChIKeyJIKDPTSOSBCSGW-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.42
Rot. Bonds7

About methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate

methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate (PubChem CID 158925624) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate.

Molecular Properties

Compound Namemethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate
PubChem CID158925624
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Namemethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate
SMILESC.C.C.C.CCC(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)Nc1ccccc1O
InChIInChI=1S/C22H27NO6.4CH4/c1-3-12(20(25)23-16-6-4-5-7-17(16)24)8-11(2)21(26)28-18-13-9-14-15(10-13)22(27)29-19(14)18;;;;/h4-7,11-15,18-19,24H,3,8-10H2,1-2H3,(H,23,25);4*1H4
InChIKeyJIKDPTSOSBCSGW-UHFFFAOYSA-N
XLogP5.42
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
CID 159313664
1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
CID 20820796
2-ethyl-N-(2-hydroxyphenyl)-4-methylpentanamide
CID 135170128
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
CID 58817084
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
4-ethylphenol;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 159474035
2-ethyl-N-(2-hydroxyphenyl)-4,4-dimethylpentanamide
CID 143326178
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173

Frequently Asked Questions

What is the IUPAC name of methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate?
The IUPAC name of methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate (CID 158925624) is methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate.
What is the SMILES notation for methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate?
The canonical SMILES for methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate is C.C.C.C.CCC(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)Nc1ccccc1O.
What is the InChIKey of methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate?
The InChIKey is JIKDPTSOSBCSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6.4CH4/c1-3-12(20(25)23-16-6-4-5-7-17(16)24)8-11(2)21(26)28-18-13-9-14-15(10-13)22(27)29-19(14)18;;;;/h4-7,11-15,18-19,24H,3,8-10H2,1-2H3,(H,23,25);4*1H4.
What are the key properties of methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate?
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate has a molecular weight of 465.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate is sourced from PubChem (CID 158925624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).