3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C21H30O4 — CID 18716739

IUPAC3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CCC(C2)C1C
InChIInChI=1S/C21H30O4/c1-9-11-3-4-12(5-11)16(9)19-15-7-13(6-14(15)8-22)18(19)17-10(2)20(23)25-21(17)24/h9-19,22H,3-8H2,1-2H3
InChIKeyZWUSODGBOKAXJN-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.88
Rot. Bonds3

About 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 18716739) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
PubChem CID18716739
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CCC(C2)C1C
InChIInChI=1S/C21H30O4/c1-9-11-3-4-12(5-11)16(9)19-15-7-13(6-14(15)8-22)18(19)17-10(2)20(23)25-21(17)24/h9-19,22H,3-8H2,1-2H3
InChIKeyZWUSODGBOKAXJN-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione with MolForge

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Related Compounds

3-Methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxolane-2,5-dione
CID 23542952
Methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59893059
Norbornane-endo-cis-2,3-dicarboxylic acid
CID 139065460
Dimethyl pentacyclo[6.4.0.0~2,10~.0~3,7~.0~4,9~]dodecane-8,9-dicarboxylate
CID 5082445
Methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18684336
Tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 18684345
Tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 18684349
2-Hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 18716734
2-Hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18716735
3-Hydroxypropyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 18716740
5-[5-(2-Hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18716744
5-[5-(3-Hydroxypropoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18716745

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 18716739) is 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C1C2CCC(C2)C1C.
What is the InChIKey of 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The InChIKey is ZWUSODGBOKAXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-9-11-3-4-12(5-11)16(9)19-15-7-13(6-14(15)8-22)18(19)17-10(2)20(23)25-21(17)24/h9-19,22H,3-8H2,1-2H3.
What are the key properties of 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 346.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 18716739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).