dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate

C18H18O6 — CID 71730031

IUPACdimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23c2ccccc2CC[C@@H]13
InChIInChI=1S/C18H18O6/c1-22-15(20)17(16(21)23-2)9-12-14(19)24-18(12)11-6-4-3-5-10(11)7-8-13(17)18/h3-6,12-13H,7-9H2,1-2H3/t12-,13+,18+/m1/s1
InChIKeyOTXPKXHUVBTMFA-VBHSOAQHSA-N
MW330.34 g/mol
LogP1.35
Rot. Bonds2

About dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate

dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 71730031) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate
PubChem CID71730031
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namedimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23c2ccccc2CC[C@@H]13
InChIInChI=1S/C18H18O6/c1-22-15(20)17(16(21)23-2)9-12-14(19)24-18(12)11-6-4-3-5-10(11)7-8-13(17)18/h3-6,12-13H,7-9H2,1-2H3/t12-,13+,18+/m1/s1
InChIKeyOTXPKXHUVBTMFA-VBHSOAQHSA-N
XLogP1.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 45487556
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
(2aR,3R,5aS,8aR)-4,4-Dibenzyl 3,5a-diethyl 2-oxohexahydro-2H-indeno[3a,4-b]oxete-3,4,4,5a(5H)-tetracarboxylate
CID 71730020
Dimethyl 7-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
CID 123495127
methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 135078259
Dimethyl 7-methoxytetracyclo[6.4.0.0^2,4^.0^3,7^]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
CID 139084533
delta-Oxetane
CID 139092568
dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 139185587
tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate
CID 139191645
Ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate
CID 164668940
diethyl (1S,15R,18S)-19-oxapentacyclo[13.4.0.01,18.02,7.08,13]nonadeca-2,4,6,8,10,12-hexaene-17,17-dicarboxylate
CID 168351399
1,1-Dicarbethoxy-3-acetoxy-indane
CID 575300

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate (CID 71730031) is dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23c2ccccc2CC[C@@H]13.
What is the InChIKey of dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is OTXPKXHUVBTMFA-VBHSOAQHSA-N. The full InChI is InChI=1S/C18H18O6/c1-22-15(20)17(16(21)23-2)9-12-14(19)24-18(12)11-6-4-3-5-10(11)7-8-13(17)18/h3-6,12-13H,7-9H2,1-2H3/t12-,13+,18+/m1/s1.
What are the key properties of dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate?
dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,10S,13S)-14-oxo-15-oxatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 71730031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).