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

C27H45NO6 — CID 159313664

IUPACmethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
SMILESC.C.C.C.CCC(C)(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)Nc1ccccc1O
InChIInChI=1S/C23H29NO6.4CH4/c1-4-23(3,22(28)24-16-7-5-6-8-17(16)25)11-12(2)20(26)29-18-13-9-14-15(10-13)21(27)30-19(14)18;;;;/h5-8,12-15,18-19,25H,4,9-11H2,1-3H3,(H,24,28);4*1H4
InChIKeyLCWBFOGKPILXGN-UHFFFAOYSA-N
MW479.66 g/mol
LogP5.81
Rot. Bonds7

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

methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate (PubChem CID 159313664) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Namemethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
PubChem CID159313664
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Namemethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
SMILESC.C.C.C.CCC(C)(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)Nc1ccccc1O
InChIInChI=1S/C23H29NO6.4CH4/c1-4-23(3,22(28)24-16-7-5-6-8-17(16)25)11-12(2)20(26)29-18-13-9-14-15(10-13)21(27)30-19(14)18;;;;/h5-8,12-15,18-19,25H,4,9-11H2,1-3H3,(H,24,28);4*1H4
InChIKeyLCWBFOGKPILXGN-UHFFFAOYSA-N
XLogP5.81
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate
CID 158925624
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
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
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
[(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-(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

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]-2,4-dimethylhexanoate?
The IUPAC name of methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate (CID 159313664) is methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate.
What is the SMILES notation for methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate?
The canonical SMILES for methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate is C.C.C.C.CCC(C)(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]-2,4-dimethylhexanoate?
The InChIKey is LCWBFOGKPILXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6.4CH4/c1-4-23(3,22(28)24-16-7-5-6-8-17(16)25)11-12(2)20(26)29-18-13-9-14-15(10-13)21(27)30-19(14)18;;;;/h5-8,12-15,18-19,25H,4,9-11H2,1-3H3,(H,24,28);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]-2,4-dimethylhexanoate?
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate has a molecular weight of 479.66 g/mol, XLogP of 5.81, 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]-2,4-dimethylhexanoate is sourced from PubChem (CID 159313664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).