dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate

C19H20O5 — CID 163051660

IUPACdimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate
SMILESCOC(=O)C1=C2[C@](C)(C(=O)OC)C3OC3C[C@@]2(C)c2ccccc21
InChIInChI=1S/C19H20O5/c1-18-9-12-15(24-12)19(2,17(21)23-4)14(18)13(16(20)22-3)10-7-5-6-8-11(10)18/h5-8,12,15H,9H2,1-4H3/t12?,15?,18-,19-/m0/s1
InChIKeyCCCHYPOECSYCKC-JGUAIJRYSA-N
MW328.36 g/mol
LogP2.23
Rot. Bonds2

About dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate

dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate (PubChem CID 163051660) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate
PubChem CID163051660
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namedimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate
SMILESCOC(=O)C1=C2[C@](C)(C(=O)OC)C3OC3C[C@@]2(C)c2ccccc21
InChIInChI=1S/C19H20O5/c1-18-9-12-15(24-12)19(2,17(21)23-4)14(18)13(16(20)22-3)10-7-5-6-8-11(10)18/h5-8,12,15H,9H2,1-4H3/t12?,15?,18-,19-/m0/s1
InChIKeyCCCHYPOECSYCKC-JGUAIJRYSA-N
XLogP2.23
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate?
The IUPAC name of dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate (CID 163051660) is dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate is COC(=O)C1=C2[C@](C)(C(=O)OC)C3OC3C[C@@]2(C)c2ccccc21.
What is the InChIKey of dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate?
The InChIKey is CCCHYPOECSYCKC-JGUAIJRYSA-N. The full InChI is InChI=1S/C19H20O5/c1-18-9-12-15(24-12)19(2,17(21)23-4)14(18)13(16(20)22-3)10-7-5-6-8-11(10)18/h5-8,12,15H,9H2,1-4H3/t12?,15?,18-,19-/m0/s1.
What are the key properties of dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate?
dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate is sourced from PubChem (CID 163051660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).