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

C20H28O6 — CID 58761072

IUPAC6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
SMILESC=C1O[C@H]([C@@H](O)CO)C(OC2CC(C)(C)C(C=C(C)C)=C(C)C2=O)=C1O
InChIInChI=1S/C20H28O6/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/h7,14-15,18,21-22,24H,4,8-9H2,1-3,5-6H3/t14-,15?,18+/m0/s1
InChIKeyKYYAJBDCJVJFCS-YWQITRNNSA-N
MW364.44 g/mol
LogP2.69
Rot. Bonds5

About 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-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-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one (PubChem CID 58761072) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-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-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
PubChem CID58761072
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
SMILESC=C1O[C@H]([C@@H](O)CO)C(OC2CC(C)(C)C(C=C(C)C)=C(C)C2=O)=C1O
InChIInChI=1S/C20H28O6/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/h7,14-15,18,21-22,24H,4,8-9H2,1-3,5-6H3/t14-,15?,18+/m0/s1
InChIKeyKYYAJBDCJVJFCS-YWQITRNNSA-N
XLogP2.69
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-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
2'-Hydroxyflexixanthin dimethyl ether
CID 87443698
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
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-methylidene-2H-furan-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-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one (CID 58761072) is 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-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-methylidene-2H-furan-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-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one is C=C1O[C@H]([C@@H](O)CO)C(OC2CC(C)(C)C(C=C(C)C)=C(C)C2=O)=C1O.
What is the InChIKey of 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one?
The InChIKey is KYYAJBDCJVJFCS-YWQITRNNSA-N. The full InChI is InChI=1S/C20H28O6/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/h7,14-15,18,21-22,24H,4,8-9H2,1-3,5-6H3/t14-,15?,18+/m0/s1.
What are the key properties of 6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-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-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one has a molecular weight of 364.44 g/mol, XLogP of 2.69, 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-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58761072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).