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

C19H26O7 — CID 58729407

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one
SMILESCC(C)=CC1=C(C)C(=O)C(OC2=C(O)C(=O)O[C@@H]2[C@@H](O)CO)CC1(C)C
InChIInChI=1S/C19H26O7/c1-9(2)6-11-10(3)14(22)13(7-19(11,4)5)25-17-15(23)18(24)26-16(17)12(21)8-20/h6,12-13,16,20-21,23H,7-8H2,1-5H3/t12-,13?,16+/m0/s1
InChIKeyVWRSTEBFGIAGNB-GMRULEOSSA-N
MW366.41 g/mol
LogP1.70
Rot. Bonds5

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

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one (PubChem CID 58729407) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one
PubChem CID58729407
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one
SMILESCC(C)=CC1=C(C)C(=O)C(OC2=C(O)C(=O)O[C@@H]2[C@@H](O)CO)CC1(C)C
InChIInChI=1S/C19H26O7/c1-9(2)6-11-10(3)14(22)13(7-19(11,4)5)25-17-15(23)18(24)26-16(17)12(21)8-20/h6,12-13,16,20-21,23H,7-8H2,1-5H3/t12-,13?,16+/m0/s1
InChIKeyVWRSTEBFGIAGNB-GMRULEOSSA-N
XLogP1.70
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one with MolForge

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Related Compounds

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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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one (CID 58729407) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one is CC(C)=CC1=C(C)C(=O)C(OC2=C(O)C(=O)O[C@@H]2[C@@H](O)CO)CC1(C)C.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one?
The InChIKey is VWRSTEBFGIAGNB-GMRULEOSSA-N. The full InChI is InChI=1S/C19H26O7/c1-9(2)6-11-10(3)14(22)13(7-19(11,4)5)25-17-15(23)18(24)26-16(17)12(21)8-20/h6,12-13,16,20-21,23H,7-8H2,1-5H3/t12-,13?,16+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one has a molecular weight of 366.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one is sourced from PubChem (CID 58729407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).