methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C15H18O5 — CID 11747876

IUPACmethyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(OC)C1
InChIInChI=1S/C15H18O5/c1-8(16)20-13-11(14(17)18-2)7-15(19-3)10-5-4-9(6-10)12(13)15/h4-5,9-10,12H,6-7H2,1-3H3/t9-,10+,12+,15-/m1/s1
InChIKeyDHMXIEQAUHNTHY-GOMXZESMSA-N
MW278.30 g/mol
LogP1.59
Rot. Bonds3

About methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 11747876) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID11747876
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(OC)C1
InChIInChI=1S/C15H18O5/c1-8(16)20-13-11(14(17)18-2)7-15(19-3)10-5-4-9(6-10)12(13)15/h4-5,9-10,12H,6-7H2,1-3H3/t9-,10+,12+,15-/m1/s1
InChIKeyDHMXIEQAUHNTHY-GOMXZESMSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 11747876) is methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is COC(=O)C1=C(OC(C)=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(OC)C1.
What is the InChIKey of methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is DHMXIEQAUHNTHY-GOMXZESMSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(16)20-13-11(14(17)18-2)7-15(19-3)10-5-4-9(6-10)12(13)15/h4-5,9-10,12H,6-7H2,1-3H3/t9-,10+,12+,15-/m1/s1.
What are the key properties of methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 11747876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).