ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate

C16H24O4 — CID 102389720

IUPACethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate
SMILESCCOC(=O)C1=C(OC)[C@@H](C(C)C)O[C@]12C=CCCC2
InChIInChI=1S/C16H24O4/c1-5-19-15(17)12-14(18-4)13(11(2)3)20-16(12)9-7-6-8-10-16/h7,9,11,13H,5-6,8,10H2,1-4H3/t13-,16+/m1/s1
InChIKeyZJRJBJGEWAHIHE-CJNGLKHVSA-N
MW280.36 g/mol
LogP2.98
Rot. Bonds4

About ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate

ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate (PubChem CID 102389720) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate
PubChem CID102389720
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate
SMILESCCOC(=O)C1=C(OC)[C@@H](C(C)C)O[C@]12C=CCCC2
InChIInChI=1S/C16H24O4/c1-5-19-15(17)12-14(18-4)13(11(2)3)20-16(12)9-7-6-8-10-16/h7,9,11,13H,5-6,8,10H2,1-4H3/t13-,16+/m1/s1
InChIKeyZJRJBJGEWAHIHE-CJNGLKHVSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate?
The IUPAC name of ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate (CID 102389720) is ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate?
The canonical SMILES for ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate is CCOC(=O)C1=C(OC)[C@@H](C(C)C)O[C@]12C=CCCC2.
What is the InChIKey of ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate?
The InChIKey is ZJRJBJGEWAHIHE-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-15(17)12-14(18-4)13(11(2)3)20-16(12)9-7-6-8-10-16/h7,9,11,13H,5-6,8,10H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate?
ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-3-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-3,6-diene-4-carboxylate is sourced from PubChem (CID 102389720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).