dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate

C19H20O6 — CID 23253409

IUPACdimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate
SMILESCOC(=O)/C=C/C1C2C3C4C(C(=O)OC)=CC3C3(C(=O)OC)C4C3C12
InChIInChI=1S/C19H20O6/c1-23-10(20)5-4-7-11-12(7)15-16-13-8(17(21)24-2)6-9(14(11)13)19(15,16)18(22)25-3/h4-7,9,11-16H,1-3H3/b5-4+
InChIKeyLDOIHWRRMKHLMK-SNAWJCMRSA-N
MW344.36 g/mol
LogP0.97
Rot. Bonds4

About dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate

dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate (PubChem CID 23253409) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate
PubChem CID23253409
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namedimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate
SMILESCOC(=O)/C=C/C1C2C3C4C(C(=O)OC)=CC3C3(C(=O)OC)C4C3C12
InChIInChI=1S/C19H20O6/c1-23-10(20)5-4-7-11-12(7)15-16-13-8(17(21)24-2)6-9(14(11)13)19(15,16)18(22)25-3/h4-7,9,11-16H,1-3H3/b5-4+
InChIKeyLDOIHWRRMKHLMK-SNAWJCMRSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate?
The IUPAC name of dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate (CID 23253409) is dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate?
The canonical SMILES for dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate is COC(=O)/C=C/C1C2C3C4C(C(=O)OC)=CC3C3(C(=O)OC)C4C3C12.
What is the InChIKey of dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate?
The InChIKey is LDOIHWRRMKHLMK-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H20O6/c1-23-10(20)5-4-7-11-12(7)15-16-13-8(17(21)24-2)6-9(14(11)13)19(15,16)18(22)25-3/h4-7,9,11-16H,1-3H3/b5-4+.
What are the key properties of dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate?
dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate has a molecular weight of 344.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate is sourced from PubChem (CID 23253409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).