(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate

C23H36O7 — CID 58611602

IUPAC(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate
SMILESCC(CC1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2)C(=O)OC1CCOC1=O
InChIInChI=1S/C23H36O7/c1-12(21(26)29-19-6-7-28-22(19)27)8-15-13(2)14-9-16(15)17(10-14)18(24)11-20(25)30-23(3,4)5/h12-19,24H,6-11H2,1-5H3
InChIKeyXPWPCJXIRRIQSQ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.87
Rot. Bonds7

About (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate

(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate (PubChem CID 58611602) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate
PubChem CID58611602
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate
SMILESCC(CC1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2)C(=O)OC1CCOC1=O
InChIInChI=1S/C23H36O7/c1-12(21(26)29-19-6-7-28-22(19)27)8-15-13(2)14-9-16(15)17(10-14)18(24)11-20(25)30-23(3,4)5/h12-19,24H,6-11H2,1-5H3
InChIKeyXPWPCJXIRRIQSQ-UHFFFAOYSA-N
XLogP2.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate with MolForge

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Related Compounds

[2-(5,5-Difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58226026
(1-Ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336204
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(2-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336291
(5-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336314
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
5-(1-Bicyclo[2.2.1]heptanyl)-3-hydroxy-5-methyloxolan-2-one
CID 18436230
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-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 20587128
Tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 20587130
(2-Oxooxolan-3-yl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 20593692
3-[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-hydroxyethyl]oxolan-2-one
CID 20608170

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate (CID 58611602) is (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate is CC(CC1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate?
The InChIKey is XPWPCJXIRRIQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-12(21(26)29-19-6-7-28-22(19)27)8-15-13(2)14-9-16(15)17(10-14)18(24)11-20(25)30-23(3,4)5/h12-19,24H,6-11H2,1-5H3.
What are the key properties of (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate?
(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate has a molecular weight of 424.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate is sourced from PubChem (CID 58611602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).