dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate

C19H24O5 — CID 125036197

IUPACdimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C(C)(C)[C@H]1C[C@]13O[C@]21[C@H]1CC[C@H]3C1
InChIInChI=1S/C19H24O5/c1-17(2)11-8-18-9-5-6-10(7-9)19(18,24-18)14(17)13(16(21)23-4)12(11)15(20)22-3/h9-11,14H,5-8H2,1-4H3/t9-,10-,11-,14-,18+,19+/m0/s1
InChIKeyUZDTWTNTFMXEGJ-YPAFOPHSSA-N
MW332.40 g/mol
LogP2.24
Rot. Bonds2

About dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate

dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate (PubChem CID 125036197) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
PubChem CID125036197
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namedimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C(C)(C)[C@H]1C[C@]13O[C@]21[C@H]1CC[C@H]3C1
InChIInChI=1S/C19H24O5/c1-17(2)11-8-18-9-5-6-10(7-9)19(18,24-18)14(17)13(16(21)23-4)12(11)15(20)22-3/h9-11,14H,5-8H2,1-4H3/t9-,10-,11-,14-,18+,19+/m0/s1
InChIKeyUZDTWTNTFMXEGJ-YPAFOPHSSA-N
XLogP2.24
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,5R,7S,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036195
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125036203
dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125035629
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125035575
methyl (1S,2R,5R,6R,7R,10R)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 98558331
methyl (1S,2R,5S,6S,7S,10S)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 125028611
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
dimethyl (1'S,3'R,6'R,8'S)-12',12'-dimethylspiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]-4',5'-dicarboxylate
CID 124525201
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone
CID 51349801
dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
CID 14965914

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate (CID 125036197) is dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C(C)(C)[C@H]1C[C@]13O[C@]21[C@H]1CC[C@H]3C1.
What is the InChIKey of dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate?
The InChIKey is UZDTWTNTFMXEGJ-YPAFOPHSSA-N. The full InChI is InChI=1S/C19H24O5/c1-17(2)11-8-18-9-5-6-10(7-9)19(18,24-18)14(17)13(16(21)23-4)12(11)15(20)22-3/h9-11,14H,5-8H2,1-4H3/t9-,10-,11-,14-,18+,19+/m0/s1.
What are the key properties of dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate?
dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate is sourced from PubChem (CID 125036197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).