(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid

C20H26O7 — CID 101270431

IUPAC(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
SMILESCC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@H]1O)[C@@]1(C)C(C(=O)O)=CCC[C@@H]1C
InChIInChI=1S/C20H26O7/c1-10(2)9-14(21)26-16(15-12(4)18(24)27-19(15)25)20(5)11(3)7-6-8-13(20)17(22)23/h8-9,11,16,19,25H,6-7H2,1-5H3,(H,22,23)/t11-,16+,19+,20+/m0/s1
InChIKeySIEIFLMTEKLNDN-ZPMCTHNGSA-N
MW378.42 g/mol
LogP2.50
Rot. Bonds5

About (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid

(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid (PubChem CID 101270431) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
PubChem CID101270431
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
SMILESCC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@H]1O)[C@@]1(C)C(C(=O)O)=CCC[C@@H]1C
InChIInChI=1S/C20H26O7/c1-10(2)9-14(21)26-16(15-12(4)18(24)27-19(15)25)20(5)11(3)7-6-8-13(20)17(22)23/h8-9,11,16,19,25H,6-7H2,1-5H3,(H,22,23)/t11-,16+,19+,20+/m0/s1
InChIKeySIEIFLMTEKLNDN-ZPMCTHNGSA-N
XLogP2.50
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid with MolForge

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Related Compounds

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[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate
CID 14488496
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid (CID 101270431) is (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid is CC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@H]1O)[C@@]1(C)C(C(=O)O)=CCC[C@@H]1C.
What is the InChIKey of (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is SIEIFLMTEKLNDN-ZPMCTHNGSA-N. The full InChI is InChI=1S/C20H26O7/c1-10(2)9-14(21)26-16(15-12(4)18(24)27-19(15)25)20(5)11(3)7-6-8-13(20)17(22)23/h8-9,11,16,19,25H,6-7H2,1-5H3,(H,22,23)/t11-,16+,19+,20+/m0/s1.
What are the key properties of (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 101270431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).