ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate

C18H28O5 — CID 127026800

IUPACethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=C[C@@H](O)[C@@H](OC(C)=O)C2
InChIInChI=1S/C18H28O5/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/h8-9,11,13-16,20H,5-7,10H2,1-4H3/t13-,14+,15+,16-,18+/m0/s1
InChIKeyIIKSSXYTYKQNDE-VNIVASGNSA-N
MW324.42 g/mol
LogP2.47
Rot. Bonds4

About ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate

ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate (PubChem CID 127026800) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
PubChem CID127026800
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=C[C@@H](O)[C@@H](OC(C)=O)C2
InChIInChI=1S/C18H28O5/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/h8-9,11,13-16,20H,5-7,10H2,1-4H3/t13-,14+,15+,16-,18+/m0/s1
InChIKeyIIKSSXYTYKQNDE-VNIVASGNSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
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,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate (CID 127026800) is ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate is CCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=C[C@@H](O)[C@@H](OC(C)=O)C2.
What is the InChIKey of ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The InChIKey is IIKSSXYTYKQNDE-VNIVASGNSA-N. The full InChI is InChI=1S/C18H28O5/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/h8-9,11,13-16,20H,5-7,10H2,1-4H3/t13-,14+,15+,16-,18+/m0/s1.
What are the key properties of ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5S,7S,8R)-7-acetyloxy-8-hydroxy-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate is sourced from PubChem (CID 127026800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).