[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate

C20H28O6 — CID 162882738

IUPAC[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate
SMILESCC1=C([C@@H](OC(=O)CC(C)C)[C@@]2(C)C(C=O)=CCC[C@@H]2C)[C@H](O)OC1=O
InChIInChI=1S/C20H28O6/c1-11(2)9-15(22)25-17(16-13(4)18(23)26-19(16)24)20(5)12(3)7-6-8-14(20)10-21/h8,10-12,17,19,24H,6-7,9H2,1-5H3/t12-,17+,19+,20+/m0/s1
InChIKeyQQZGFNTYFXIZMI-YYTAETEZSA-N
MW364.44 g/mol
LogP2.70
Rot. Bonds6

About [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate

[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate (PubChem CID 162882738) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate
PubChem CID162882738
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate
SMILESCC1=C([C@@H](OC(=O)CC(C)C)[C@@]2(C)C(C=O)=CCC[C@@H]2C)[C@H](O)OC1=O
InChIInChI=1S/C20H28O6/c1-11(2)9-15(22)25-17(16-13(4)18(23)26-19(16)24)20(5)12(3)7-6-8-14(20)10-21/h8,10-12,17,19,24H,6-7,9H2,1-5H3/t12-,17+,19+,20+/m0/s1
InChIKeyQQZGFNTYFXIZMI-YYTAETEZSA-N
XLogP2.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Orobanchol
CID 10665247
Zerumin B
CID 16079165
[(3aR,4S,6Z,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137649689
(3aR,4S,7aR)-2,3,3a,4,7,7a-Hexahydro-6-(hydroxymethyl)-5-((1S)-4-hydroxy-1-methylbutyl)-3-methylene-2-oxo-4-benzofuranyl (2Z)-2-methyl-2-butenoate
CID 5281445
[(3aR,4R,6E,9S,10E,11aR)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 44582776
methyl (1R,5S,6R)-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 137648239
2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid
CID 10711794
Cespitularin J
CID 16083136
Cespitularin O
CID 16083141
(1E,3Z,6S,7S)-6-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
CID 145983045
(4->2)-Abeo-16-hydroxycleroda-2,13-dien-15,16-olide-3-al
CID 15984088
Cespitulactone B
CID 16083142

Frequently Asked Questions

What is the IUPAC name of [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate?
The IUPAC name of [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate (CID 162882738) is [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate.
What is the SMILES notation for [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate?
The canonical SMILES for [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate is CC1=C([C@@H](OC(=O)CC(C)C)[C@@]2(C)C(C=O)=CCC[C@@H]2C)[C@H](O)OC1=O.
What is the InChIKey of [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate?
The InChIKey is QQZGFNTYFXIZMI-YYTAETEZSA-N. The full InChI is InChI=1S/C20H28O6/c1-11(2)9-15(22)25-17(16-13(4)18(23)26-19(16)24)20(5)12(3)7-6-8-14(20)10-21/h8,10-12,17,19,24H,6-7,9H2,1-5H3/t12-,17+,19+,20+/m0/s1.
What are the key properties of [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate?
[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate has a molecular weight of 364.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate is sourced from PubChem (CID 162882738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).