4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one

C17H26O8 — CID 162849600

IUPAC4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
SMILESCC1(C)CC(OC2OC(CO)C(O)C(O)C2O)CC2(C)OC(=O)C=C12
InChIInChI=1S/C17H26O8/c1-16(2)5-8(6-17(3)10(16)4-11(19)25-17)23-15-14(22)13(21)12(20)9(7-18)24-15/h4,8-9,12-15,18,20-22H,5-7H2,1-3H3
InChIKeyWFNLLLYWGLKLJX-UHFFFAOYSA-N
MW358.39 g/mol
LogP-0.77
Rot. Bonds3

About 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one

4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one (PubChem CID 162849600) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one.

Molecular Properties

Compound Name4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
PubChem CID162849600
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
SMILESCC1(C)CC(OC2OC(CO)C(O)C(O)C2O)CC2(C)OC(=O)C=C12
InChIInChI=1S/C17H26O8/c1-16(2)5-8(6-17(3)10(16)4-11(19)25-17)23-15-14(22)13(21)12(20)9(7-18)24-15/h4,8-9,12-15,18,20-22H,5-7H2,1-3H3
InChIKeyWFNLLLYWGLKLJX-UHFFFAOYSA-N
XLogP-0.77
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73076048
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
CID 56609033
(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
CID 22524433
(2S)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 10085697
6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
CID 162881956
4-[(4R)-2,6,6-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
CID 162900876
(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione
CID 177394638
(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one
CID 101476921
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139

Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one?
The IUPAC name of 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one (CID 162849600) is 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one.
What is the SMILES notation for 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one?
The canonical SMILES for 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one is CC1(C)CC(OC2OC(CO)C(O)C(O)C2O)CC2(C)OC(=O)C=C12.
What is the InChIKey of 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one?
The InChIKey is WFNLLLYWGLKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-16(2)5-8(6-17(3)10(16)4-11(19)25-17)23-15-14(22)13(21)12(20)9(7-18)24-15/h4,8-9,12-15,18,20-22H,5-7H2,1-3H3.
What are the key properties of 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one?
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one has a molecular weight of 358.39 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one is sourced from PubChem (CID 162849600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).