[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate

C23H34O4 — CID 20608205

IUPAC[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
SMILESCCC(OC(C)=O)(C1CCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C23H34O4/c1-5-23(27-13(4)24,18-6-7-26-22(18)25)19-9-14-8-17(19)21-16-10-15(20(14)21)11(2)12(16)3/h11-12,14-21H,5-10H2,1-4H3
InChIKeyCHOHWEBZHYNWTG-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.07
Rot. Bonds4

About [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate

[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate (PubChem CID 20608205) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate.

Molecular Properties

Compound Name[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
PubChem CID20608205
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
SMILESCCC(OC(C)=O)(C1CCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C23H34O4/c1-5-23(27-13(4)24,18-6-7-26-22(18)25)19-9-14-8-17(19)21-16-10-15(20(14)21)11(2)12(16)3/h11-12,14-21H,5-10H2,1-4H3
InChIKeyCHOHWEBZHYNWTG-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90781442
(1-Ethylcyclopentyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336236
(1-Ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336237
2-Methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
Tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346409
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18684321
Methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-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 18684337
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
Tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 18684351
Tert-butyl 3-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxypropanoate
CID 18684353
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-(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 [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
The IUPAC name of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate (CID 20608205) is [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate.
What is the SMILES notation for [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
The canonical SMILES for [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate is CCC(OC(C)=O)(C1CCOC1=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
The InChIKey is CHOHWEBZHYNWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-5-23(27-13(4)24,18-6-7-26-22(18)25)19-9-14-8-17(19)21-16-10-15(20(14)21)11(2)12(16)3/h11-12,14-21H,5-10H2,1-4H3.
What are the key properties of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate has a molecular weight of 374.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)propyl] acetate is sourced from PubChem (CID 20608205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).