ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate

C19H28O5 — CID 127039211

IUPACethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate
SMILESC=C1C(=O)C[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C
InChIInChI=1S/C19H28O5/c1-6-23-18(22)15-8-7-14(11(2)3)19(15)9-16(21)12(4)17(10-19)24-13(5)20/h11,14-15,17H,4,6-10H2,1-3,5H3/t14-,15+,17-,19+/m0/s1
InChIKeyNHLHPVHKJNWBNL-JHDROBOHSA-N
MW336.43 g/mol
LogP3.07
Rot. Bonds4

About ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate

ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate (PubChem CID 127039211) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate
PubChem CID127039211
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate
SMILESC=C1C(=O)C[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C
InChIInChI=1S/C19H28O5/c1-6-23-18(22)15-8-7-14(11(2)3)19(15)9-16(21)12(4)17(10-19)24-13(5)20/h11,14-15,17H,4,6-10H2,1-3,5H3/t14-,15+,17-,19+/m0/s1
InChIKeyNHLHPVHKJNWBNL-JHDROBOHSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,4S,5R,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylate
CID 127026801
(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
CID 155537728
Ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate
CID 101457037

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate (CID 127039211) is ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate is C=C1C(=O)C[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C.
What is the InChIKey of ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
The InChIKey is NHLHPVHKJNWBNL-JHDROBOHSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-23-18(22)15-8-7-14(11(2)3)19(15)9-16(21)12(4)17(10-19)24-13(5)20/h11,14-15,17H,4,6-10H2,1-3,5H3/t14-,15+,17-,19+/m0/s1.
What are the key properties of ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate?
ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5S,7S)-7-acetyloxy-8-methylidene-9-oxo-1-propan-2-ylspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 127039211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).