dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate

C19H26O4 — CID 101411672

IUPACdimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(CC2[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)C1
InChIInChI=1S/C19H26O4/c1-10-8-19(17(20)22-2,18(21)23-3)9-13(10)7-14-15-11-4-5-12(6-11)16(14)15/h11-12,14-16H,4-9H2,1-3H3/t11-,12+,14?,15-,16+
InChIKeyQEFYGCTWORGSJU-QRYBQLHZSA-N
MW318.41 g/mol
LogP3.11
Rot. Bonds4

About dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101411672) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101411672
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namedimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(CC2[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)C1
InChIInChI=1S/C19H26O4/c1-10-8-19(17(20)22-2,18(21)23-3)9-13(10)7-14-15-11-4-5-12(6-11)16(14)15/h11-12,14-16H,4-9H2,1-3H3/t11-,12+,14?,15-,16+
InChIKeyQEFYGCTWORGSJU-QRYBQLHZSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[[ethyl(dimethyl)silyl]methyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 102245976
dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate
CID 102519943
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
CID 15419164
methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101411672) is dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)=C(CC2[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)C1.
What is the InChIKey of dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is QEFYGCTWORGSJU-QRYBQLHZSA-N. The full InChI is InChI=1S/C19H26O4/c1-10-8-19(17(20)22-2,18(21)23-3)9-13(10)7-14-15-11-4-5-12(6-11)16(14)15/h11-12,14-16H,4-9H2,1-3H3/t11-,12+,14?,15-,16+.
What are the key properties of dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101411672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).