methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate

C16H24O4 — CID 11808098

IUPACmethyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
SMILESCOC(=O)[C@@]1(O)[C@H](C(C)=O)C(C)(C)[C@]12CC=C(C)CC2
InChIInChI=1S/C16H24O4/c1-10-6-8-15(9-7-10)14(3,4)12(11(2)17)16(15,19)13(18)20-5/h6,12,19H,7-9H2,1-5H3/t12-,15-,16+/m1/s1
InChIKeyAJGUMCZDXHZUHL-WQVCFCJDSA-N
MW280.36 g/mol
LogP2.25
Rot. Bonds2

About methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate

methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate (PubChem CID 11808098) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
PubChem CID11808098
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
SMILESCOC(=O)[C@@]1(O)[C@H](C(C)=O)C(C)(C)[C@]12CC=C(C)CC2
InChIInChI=1S/C16H24O4/c1-10-6-8-15(9-7-10)14(3,4)12(11(2)17)16(15,19)13(18)20-5/h6,12,19H,7-9H2,1-5H3/t12-,15-,16+/m1/s1
InChIKeyAJGUMCZDXHZUHL-WQVCFCJDSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate with MolForge

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Related Compounds

dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
CID 163078448
methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
CID 155929435
methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 163037664
methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 59960404
methyl 2-hydroxy-2-[(4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
CID 167094224
methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 10936114
diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate
CID 11001402
Methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
CID 11818335
Diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-hydroxypropanedioate
CID 12592094
Methyl 2-(7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
CID 20668790
Dimethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-hydroxy-3-oxobutanedioate
CID 101619988
methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate
CID 163037663

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate (CID 11808098) is methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate is COC(=O)[C@@]1(O)[C@H](C(C)=O)C(C)(C)[C@]12CC=C(C)CC2.
What is the InChIKey of methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
The InChIKey is AJGUMCZDXHZUHL-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-6-8-15(9-7-10)14(3,4)12(11(2)17)16(15,19)13(18)20-5/h6,12,19H,7-9H2,1-5H3/t12-,15-,16+/m1/s1.
What are the key properties of methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate is sourced from PubChem (CID 11808098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).