[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C28H34O6 — CID 42971408

IUPAC[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCc1cccc(COC(=O)C2CC3CCCC(C2)C3=O)c1)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C28H34O6/c29-25-19-6-2-7-20(25)12-23(11-19)27(31)33-15-17-4-1-5-18(10-17)16-34-28(32)24-13-21-8-3-9-22(14-24)26(21)30/h1,4-5,10,19-24H,2-3,6-9,11-16H2
InChIKeyOMQRPWWUHQQNFM-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.56
Rot. Bonds6

About [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 42971408) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID42971408
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCc1cccc(COC(=O)C2CC3CCCC(C2)C3=O)c1)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C28H34O6/c29-25-19-6-2-7-20(25)12-23(11-19)27(31)33-15-17-4-1-5-18(10-17)16-34-28(32)24-13-21-8-3-9-22(14-24)26(21)30/h1,4-5,10,19-24H,2-3,6-9,11-16H2
InChIKeyOMQRPWWUHQQNFM-UHFFFAOYSA-N
XLogP4.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

(3-ethylphenyl)methyl cyclopropanecarboxylate
CID 137495375
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187047
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 46675112
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8848063
[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187028
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 46607280
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
[2-(2,5-dimethylphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187050
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42983263
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 42971408) is [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(OCc1cccc(COC(=O)C2CC3CCCC(C2)C3=O)c1)C1CC2CCCC(C1)C2=O.
What is the InChIKey of [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OMQRPWWUHQQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c29-25-19-6-2-7-20(25)12-23(11-19)27(31)33-15-17-4-1-5-18(10-17)16-34-28(32)24-13-21-8-3-9-22(14-24)26(21)30/h1,4-5,10,19-24H,2-3,6-9,11-16H2.
What are the key properties of [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 42971408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).