methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate

C21H32O6 — CID 20680049

IUPACmethyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C
InChIInChI=1S/C21H32O6/c1-11-15-9-12(8-13(15)10-22)16(11)17-14(18(23)27-19(17)24)6-5-7-21(2,3)20(25)26-4/h11-17,22H,5-10H2,1-4H3
InChIKeyKTYFEOXXXGNSBZ-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.57
Rot. Bonds7

About methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate

methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate (PubChem CID 20680049) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
PubChem CID20680049
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namemethyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C
InChIInChI=1S/C21H32O6/c1-11-15-9-12(8-13(15)10-22)16(11)17-14(18(23)27-19(17)24)6-5-7-21(2,3)20(25)26-4/h11-17,22H,5-10H2,1-4H3
InChIKeyKTYFEOXXXGNSBZ-UHFFFAOYSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane
CID 157184465
Butyl 3-{endo-(1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl)}propanoate
CID 129762462
(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 139091508
7-Hydroxymethylbicyclo[2.2.1]heptane-1-carboxylic acid, methyl ester
CID 586722
3-Octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 18182986
5,6-Dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 18336187
3-[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]oxolan-2-one
CID 18336225
Bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
CID 18450376
Bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
CID 18450385
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate (CID 20680049) is methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C.
What is the InChIKey of methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
The InChIKey is KTYFEOXXXGNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-11-15-9-12(8-13(15)10-22)16(11)17-14(18(23)27-19(17)24)6-5-7-21(2,3)20(25)26-4/h11-17,22H,5-10H2,1-4H3.
What are the key properties of methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate has a molecular weight of 380.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate is sourced from PubChem (CID 20680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).