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

C16H24O4 — CID 11300480

IUPACmethyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate
SMILESC/C=C/[C@H]1CCC(C(=O)OC)C(=O)[C@@]12CCC[C@@H]2OC
InChIInChI=1S/C16H24O4/c1-4-6-11-8-9-12(15(18)20-3)14(17)16(11)10-5-7-13(16)19-2/h4,6,11-13H,5,7-10H2,1-3H3/b6-4+/t11-,12?,13-,16-/m0/s1
InChIKeyPENBTZVMVOHWQJ-YBWTVUMWSA-N
MW280.36 g/mol
LogP2.52
Rot. Bonds3

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

methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate (PubChem CID 11300480) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate
PubChem CID11300480
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate
SMILESC/C=C/[C@H]1CCC(C(=O)OC)C(=O)[C@@]12CCC[C@@H]2OC
InChIInChI=1S/C16H24O4/c1-4-6-11-8-9-12(15(18)20-3)14(17)16(11)10-5-7-13(16)19-2/h4,6,11-13H,5,7-10H2,1-3H3/b6-4+/t11-,12?,13-,16-/m0/s1
InChIKeyPENBTZVMVOHWQJ-YBWTVUMWSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate (CID 11300480) is methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate is C/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-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate?
The InChIKey is PENBTZVMVOHWQJ-YBWTVUMWSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-11-8-9-12(15(18)20-3)14(17)16(11)10-5-7-13(16)19-2/h4,6,11-13H,5,7-10H2,1-3H3/b6-4+/t11-,12?,13-,16-/m0/s1.
What are the key properties of methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate?
methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.52, 3 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-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 11300480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).