dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate

C18H18O4 — CID 117069482

IUPACdimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(=CC1)[C@H]1C=C[C@H]3C=C[C@@H]2[C@H]31
InChIInChI=1S/C18H18O4/c1-21-17(19)13-8-7-11-10-5-3-9-4-6-12(14(9)10)15(11)16(13)18(20)22-2/h3-7,9-10,12,14-15H,8H2,1-2H3/t9-,10+,12+,14+,15?/m0/s1
InChIKeyFCHYOJOKOUARRP-CYYLAHJPSA-N
MW298.34 g/mol
LogP2.19
Rot. Bonds2

About dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate

dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate (PubChem CID 117069482) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate
PubChem CID117069482
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namedimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(=CC1)[C@H]1C=C[C@H]3C=C[C@@H]2[C@H]31
InChIInChI=1S/C18H18O4/c1-21-17(19)13-8-7-11-10-5-3-9-4-6-12(14(9)10)15(11)16(13)18(20)22-2/h3-7,9-10,12,14-15H,8H2,1-2H3/t9-,10+,12+,14+,15?/m0/s1
InChIKeyFCHYOJOKOUARRP-CYYLAHJPSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-hydroxy-2H-thiopyran-3-carboxylate
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hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate (CID 117069482) is dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C(=CC1)[C@H]1C=C[C@H]3C=C[C@@H]2[C@H]31.
What is the InChIKey of dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate?
The InChIKey is FCHYOJOKOUARRP-CYYLAHJPSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)13-8-7-11-10-5-3-9-4-6-12(14(9)10)15(11)16(13)18(20)22-2/h3-7,9-10,12,14-15H,8H2,1-2H3/t9-,10+,12+,14+,15?/m0/s1.
What are the key properties of dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate?
dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate is sourced from PubChem (CID 117069482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).