methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate

C18H26O2 — CID 101117887

IUPACmethyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](C1)CC(C1=CCCCC1)(C3)C2
InChIInChI=1S/C18H26O2/c1-20-16(19)18-10-13-7-14(11-18)9-17(8-13,12-18)15-5-3-2-4-6-15/h5,13-14H,2-4,6-12H2,1H3/t13-,14+,17?,18?
InChIKeyDBCXPPBIBNVSAN-MWABVPJASA-N
MW274.40 g/mol
LogP4.25
Rot. Bonds2

About methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate

methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate (PubChem CID 101117887) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate
PubChem CID101117887
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Namemethyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](C1)CC(C1=CCCCC1)(C3)C2
InChIInChI=1S/C18H26O2/c1-20-16(19)18-10-13-7-14(11-18)9-17(8-13,12-18)15-5-3-2-4-6-15/h5,13-14H,2-4,6-12H2,1H3/t13-,14+,17?,18?
InChIKeyDBCXPPBIBNVSAN-MWABVPJASA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate?
The IUPAC name of methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate (CID 101117887) is methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate?
The canonical SMILES for methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate is COC(=O)C12C[C@H]3C[C@@H](C1)CC(C1=CCCCC1)(C3)C2.
What is the InChIKey of methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate?
The InChIKey is DBCXPPBIBNVSAN-MWABVPJASA-N. The full InChI is InChI=1S/C18H26O2/c1-20-16(19)18-10-13-7-14(11-18)9-17(8-13,12-18)15-5-3-2-4-6-15/h5,13-14H,2-4,6-12H2,1H3/t13-,14+,17?,18?.
What are the key properties of methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate?
methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate is sourced from PubChem (CID 101117887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).