(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate

C27H38O4S — CID 171430409

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate
SMILESCCCCSCc1ccc(C(CC)CC(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)cc1
InChIInChI=1S/C27H38O4S/c1-5-7-12-32-16-17-8-10-19(11-9-17)18(6-2)15-27(3,4)26(29)31-23-20-13-21-22(14-20)25(28)30-24(21)23/h8-11,18,20-24H,5-7,12-16H2,1-4H3
InChIKeyFZMWROKVPLBEPY-UHFFFAOYSA-N
MW458.66 g/mol
LogP6.12
Rot. Bonds11

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate (PubChem CID 171430409) has the molecular formula C27H38O4S and a molecular weight of 458.66 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate
PubChem CID171430409
Molecular FormulaC27H38O4S
Molecular Weight458.66 g/mol
Exact Mass458.25
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate
SMILESCCCCSCc1ccc(C(CC)CC(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)cc1
InChIInChI=1S/C27H38O4S/c1-5-7-12-32-16-17-8-10-19(11-9-17)18(6-2)15-27(3,4)26(29)31-23-20-13-21-22(14-20)25(28)30-24(21)23/h8-11,18,20-24H,5-7,12-16H2,1-4H3
InChIKeyFZMWROKVPLBEPY-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate with MolForge

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 157391859
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160626347
(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-diazenyl-2-methylpropanoate
CID 88573916
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
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160786180
(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) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 91429891

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate (CID 171430409) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate is CCCCSCc1ccc(C(CC)CC(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)cc1.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate?
The InChIKey is FZMWROKVPLBEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4S/c1-5-7-12-32-16-17-8-10-19(11-9-17)18(6-2)15-27(3,4)26(29)31-23-20-13-21-22(14-20)25(28)30-24(21)23/h8-11,18,20-24H,5-7,12-16H2,1-4H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate has a molecular weight of 458.66 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate is sourced from PubChem (CID 171430409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).