dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate

C14H16O4 — CID 10911877

IUPACdimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H]3C=C[C@](C(=O)OC)(C3)[C@H]2C1
InChIInChI=1S/C14H16O4/c1-17-12(15)9-5-10-8-3-4-14(7-8,11(10)6-9)13(16)18-2/h3-5,8,10-11H,6-7H2,1-2H3/t8-,10-,11-,14-/m0/s1
InChIKeyDPKXOZQXQAWHFU-AEHQLWAISA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds2

About dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate

dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate (PubChem CID 10911877) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate
PubChem CID10911877
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H]3C=C[C@](C(=O)OC)(C3)[C@H]2C1
InChIInChI=1S/C14H16O4/c1-17-12(15)9-5-10-8-3-4-14(7-8,11(10)6-9)13(16)18-2/h3-5,8,10-11H,6-7H2,1-2H3/t8-,10-,11-,14-/m0/s1
InChIKeyDPKXOZQXQAWHFU-AEHQLWAISA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate with MolForge

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Related Compounds

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CID 13546769
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CID 15450497
1-Deoxypentalenate
CID 70678894
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CID 156580531
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
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1-Cyclohexene-1,4-dicarboxylic acid, 4-ethenyl-, dimethyl ester
CID 6610205
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
Dimethyl tetracyclo[5.4.1.02,6.08,11]dodeca-3,9-diene-9,10-dicarboxylate
CID 59449156
Norbornene-maleic anhydride
CID 86587753
Dimethyl norbornenedicarb oxylate
CID 89600870
methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate (CID 10911877) is dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate is COC(=O)C1=C[C@H]2[C@H]3C=C[C@](C(=O)OC)(C3)[C@H]2C1.
What is the InChIKey of dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate?
The InChIKey is DPKXOZQXQAWHFU-AEHQLWAISA-N. The full InChI is InChI=1S/C14H16O4/c1-17-12(15)9-5-10-8-3-4-14(7-8,11(10)6-9)13(16)18-2/h3-5,8,10-11H,6-7H2,1-2H3/t8-,10-,11-,14-/m0/s1.
What are the key properties of dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate?
dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylate is sourced from PubChem (CID 10911877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).