dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate

C23H34O6 — CID 135006041

IUPACdimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate
SMILESCCCCC1C2CCOC34OC[C@]5(CC)CC(C(=O)OC)(C(C(=O)OC)C23)C1C45
InChIInChI=1S/C23H34O6/c1-5-7-8-13-14-9-10-28-23-15(14)17(19(24)26-3)22(20(25)27-4)11-21(6-2,12-29-23)18(23)16(13)22/h13-18H,5-12H2,1-4H3/t13?,14?,15?,16?,17?,18?,21-,22?,23?/m0/s1
InChIKeyJIRXXQVVUIQPKE-YKVXHXPUSA-N
MW406.52 g/mol
LogP3.18
Rot. Bonds6

About dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate

dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate (PubChem CID 135006041) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate
PubChem CID135006041
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namedimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate
SMILESCCCCC1C2CCOC34OC[C@]5(CC)CC(C(=O)OC)(C(C(=O)OC)C23)C1C45
InChIInChI=1S/C23H34O6/c1-5-7-8-13-14-9-10-28-23-15(14)17(19(24)26-3)22(20(25)27-4)11-21(6-2,12-29-23)18(23)16(13)22/h13-18H,5-12H2,1-4H3/t13?,14?,15?,16?,17?,18?,21-,22?,23?/m0/s1
InChIKeyJIRXXQVVUIQPKE-YKVXHXPUSA-N
XLogP3.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate with MolForge

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Related Compounds

dimethyl 7-butyl-3-ethoxy-4,11,18-trioxahexacyclo[10.4.2.01,5.05,12.06,15.08,13]octadecane-14,15-dicarboxylate
CID 74022489
trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
CID 21156111
methyl 2-butyloxirane-2-carboxylate
CID 18471262
dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate
CID 23232550
dimethyl 3-ethyl-5-methyloxane-3,4-dicarboxylate
CID 134215133
methyl 2-butyl-5-oxocyclopentane-1-carboxylate
CID 71412365
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
dimethyl (6S,10S)-1,4-dioxaspiro[4.5]decane-6,10-dicarboxylate
CID 139085135
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751

Frequently Asked Questions

What is the IUPAC name of dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
The IUPAC name of dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate (CID 135006041) is dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate.
What is the SMILES notation for dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
The canonical SMILES for dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate is CCCCC1C2CCOC34OC[C@]5(CC)CC(C(=O)OC)(C(C(=O)OC)C23)C1C45.
What is the InChIKey of dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
The InChIKey is JIRXXQVVUIQPKE-YKVXHXPUSA-N. The full InChI is InChI=1S/C23H34O6/c1-5-7-8-13-14-9-10-28-23-15(14)17(19(24)26-3)22(20(25)27-4)11-21(6-2,12-29-23)18(23)16(13)22/h13-18H,5-12H2,1-4H3/t13?,14?,15?,16?,17?,18?,21-,22?,23?/m0/s1.
What are the key properties of dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (9R)-6-butyl-9-ethyl-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate is sourced from PubChem (CID 135006041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).