ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate

C18H24O5 — CID 127042783

IUPACethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)[C@@H](OC(C)=O)C2
InChIInChI=1S/C18H24O5/c1-5-22-17(21)14-7-6-13(11(2)3)18(14)9-8-15(20)16(10-18)23-12(4)19/h6,8-9,11,14,16H,5,7,10H2,1-4H3/t14-,16+,18-/m1/s1
InChIKeyRNBIJAQVOUJNKM-UWWQBHOKSA-N
MW320.39 g/mol
LogP2.60
Rot. Bonds4

About ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate

ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate (PubChem CID 127042783) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate
PubChem CID127042783
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)[C@@H](OC(C)=O)C2
InChIInChI=1S/C18H24O5/c1-5-22-17(21)14-7-6-13(11(2)3)18(14)9-8-15(20)16(10-18)23-12(4)19/h6,8-9,11,14,16H,5,7,10H2,1-4H3/t14-,16+,18-/m1/s1
InChIKeyRNBIJAQVOUJNKM-UWWQBHOKSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate?
The IUPAC name of ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate (CID 127042783) is ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate?
The canonical SMILES for ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate is CCOC(=O)[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)[C@@H](OC(C)=O)C2.
What is the InChIKey of ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate?
The InChIKey is RNBIJAQVOUJNKM-UWWQBHOKSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-22-17(21)14-7-6-13(11(2)3)18(14)9-8-15(20)16(10-18)23-12(4)19/h6,8-9,11,14,16H,5,7,10H2,1-4H3/t14-,16+,18-/m1/s1.
What are the key properties of ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate?
ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate is sourced from PubChem (CID 127042783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).