methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate

C21H34O4 — CID 11450961

IUPACmethyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate
SMILESCCCCCC/C=C/[C@H]1CCC(C(=O)OC)C(=O)[C@@]12CCC[C@@H]2OC
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-11-16-13-14-17(20(23)25-3)19(22)21(16)15-10-12-18(21)24-2/h9,11,16-18H,4-8,10,12-15H2,1-3H3/b11-9+/t16-,17?,18-,21-/m0/s1
InChIKeyIUFDDUWOFHYBIR-IIXPRPJGSA-N
MW350.50 g/mol
LogP4.47
Rot. Bonds8

About methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate

methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate (PubChem CID 11450961) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate
PubChem CID11450961
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate
SMILESCCCCCC/C=C/[C@H]1CCC(C(=O)OC)C(=O)[C@@]12CCC[C@@H]2OC
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-11-16-13-14-17(20(23)25-3)19(22)21(16)15-10-12-18(21)24-2/h9,11,16-18H,4-8,10,12-15H2,1-3H3/b11-9+/t16-,17?,18-,21-/m0/s1
InChIKeyIUFDDUWOFHYBIR-IIXPRPJGSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate (CID 11450961) is methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate is CCCCCC/C=C/[C@H]1CCC(C(=O)OC)C(=O)[C@@]12CCC[C@@H]2OC.
What is the InChIKey of methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate?
The InChIKey is IUFDDUWOFHYBIR-IIXPRPJGSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-6-7-8-9-11-16-13-14-17(20(23)25-3)19(22)21(16)15-10-12-18(21)24-2/h9,11,16-18H,4-8,10,12-15H2,1-3H3/b11-9+/t16-,17?,18-,21-/m0/s1.
What are the key properties of methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate?
methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 11450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).