methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C15H20O5 — CID 54678512

IUPACmethyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOCOC[C@H]1C(C(=O)OC)=C(O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-18-7-20-6-10-11-8-3-4-9(5-8)12(11)14(16)13(10)15(17)19-2/h3-4,8-12,16H,5-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyAHXFHHMPQCSNLY-VSSNEEPJSA-N
MW280.32 g/mol
LogP1.66
Rot. Bonds5

About methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 54678512) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID54678512
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOCOC[C@H]1C(C(=O)OC)=C(O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-18-7-20-6-10-11-8-3-4-9(5-8)12(11)14(16)13(10)15(17)19-2/h3-4,8-12,16H,5-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyAHXFHHMPQCSNLY-VSSNEEPJSA-N
XLogP1.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 54678512) is methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is COCOC[C@H]1C(C(=O)OC)=C(O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is AHXFHHMPQCSNLY-VSSNEEPJSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-7-20-6-10-11-8-3-4-9(5-8)12(11)14(16)13(10)15(17)19-2/h3-4,8-12,16H,5-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1.
What are the key properties of methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 54678512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).