6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one

C20H30O6 — CID 59991373

IUPAC6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CC1=C(C)C(=O)C(OC2=C(O)C(C)O[C@@H]2[C@@H](O)CO)CC1(C)C
InChIInChI=1S/C20H30O6/c1-10(2)7-13-11(3)16(23)15(8-20(13,5)6)26-19-17(24)12(4)25-18(19)14(22)9-21/h7,12,14-15,18,21-22,24H,8-9H2,1-6H3/t12?,14-,15?,18+/m0/s1
InChIKeyBUSRQELOBCDMJH-KAGFHJMISA-N
MW366.45 g/mol
LogP2.56
Rot. Bonds5

About 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one

6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one (PubChem CID 59991373) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
PubChem CID59991373
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CC1=C(C)C(=O)C(OC2=C(O)C(C)O[C@@H]2[C@@H](O)CO)CC1(C)C
InChIInChI=1S/C20H30O6/c1-10(2)7-13-11(3)16(23)15(8-20(13,5)6)26-19-17(24)12(4)25-18(19)14(22)9-21/h7,12,14-15,18,21-22,24H,8-9H2,1-6H3/t12?,14-,15?,18+/m0/s1
InChIKeyBUSRQELOBCDMJH-KAGFHJMISA-N
XLogP2.56
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

2'-Methoxy-3,1'-dihydroxy-beta,psi-caroten-4-one
CID 139585304
2'-Methoxyflexixanthin
CID 139586478
6-hydroxy-2,4,4-trimethyl-3-[(Z)-(4-methyl-2H-furan-5-ylidene)methyl]cyclohex-2-en-1-one
CID 145446335
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate
CID 11755794
4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate
CID 54685093
2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54715168
1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl] butanedioate
CID 57641554
1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate
CID 57641557
sodium 3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate
CID 57641559
1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate
CID 57641560
3-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-10-hydroxy-7,9,9-trimethyl-8-(2-methylprop-1-enyl)-1,4-dioxaspiro[4.5]dec-7-en-6-one
CID 57846798

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one?
The IUPAC name of 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one (CID 59991373) is 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one is CC(C)=CC1=C(C)C(=O)C(OC2=C(O)C(C)O[C@@H]2[C@@H](O)CO)CC1(C)C.
What is the InChIKey of 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one?
The InChIKey is BUSRQELOBCDMJH-KAGFHJMISA-N. The full InChI is InChI=1S/C20H30O6/c1-10(2)7-13-11(3)16(23)15(8-20(13,5)6)26-19-17(24)12(4)25-18(19)14(22)9-21/h7,12,14-15,18,21-22,24H,8-9H2,1-6H3/t12?,14-,15?,18+/m0/s1.
What are the key properties of 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one?
6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one has a molecular weight of 366.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 59991373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).