methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C16H22O3 — CID 11311557

IUPACmethyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOC(=O)C1=C(C(C)C)[C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1CO
InChIInChI=1S/C16H22O3/c1-8(2)12-14-10-5-4-9(6-10)13(14)11(7-17)15(12)16(18)19-3/h4-5,8-11,13-14,17H,6-7H2,1-3H3/t9-,10+,11+,13+,14-/m0/s1
InChIKeyQKOMNIWCKLIYQW-LZFBMIIGSA-N
MW262.35 g/mol
LogP2.17
Rot. Bonds3

About methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 11311557) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID11311557
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOC(=O)C1=C(C(C)C)[C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1CO
InChIInChI=1S/C16H22O3/c1-8(2)12-14-10-5-4-9(6-10)13(14)11(7-17)15(12)16(18)19-3/h4-5,8-11,13-14,17H,6-7H2,1-3H3/t9-,10+,11+,13+,14-/m0/s1
InChIKeyQKOMNIWCKLIYQW-LZFBMIIGSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 11311557) is methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is COC(=O)C1=C(C(C)C)[C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1CO.
What is the InChIKey of methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is QKOMNIWCKLIYQW-LZFBMIIGSA-N. The full InChI is InChI=1S/C16H22O3/c1-8(2)12-14-10-5-4-9(6-10)13(14)11(7-17)15(12)16(18)19-3/h4-5,8-11,13-14,17H,6-7H2,1-3H3/t9-,10+,11+,13+,14-/m0/s1.
What are the key properties of methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6S,7R)-5-(hydroxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 11311557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).