2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one

C19H30O7 — CID 102126257

IUPAC2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one
SMILESCC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C=CC1=O
InChIInChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h7-8,10,14-18,20,22-24H,5-6,9H2,1-4H3/t10?,14-,15-,16+,17-,18-/m1/s1
InChIKeyZYAQCHNNKHSVAY-CAOIYLRSSA-N
MW370.44 g/mol
LogP0.45
Rot. Bonds6

About 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one

2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one (PubChem CID 102126257) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one
PubChem CID102126257
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one
SMILESCC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C=CC1=O
InChIInChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h7-8,10,14-18,20,22-24H,5-6,9H2,1-4H3/t10?,14-,15-,16+,17-,18-/m1/s1
InChIKeyZYAQCHNNKHSVAY-CAOIYLRSSA-N
XLogP0.45
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

5-hydroxy-2,4,4-trimethyl-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 163018913
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
CID 125039885
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
4-hydroxy-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 100933902
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one (CID 102126257) is 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one is CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C=CC1=O.
What is the InChIKey of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one?
The InChIKey is ZYAQCHNNKHSVAY-CAOIYLRSSA-N. The full InChI is InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h7-8,10,14-18,20,22-24H,5-6,9H2,1-4H3/t10?,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one?
2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one has a molecular weight of 370.44 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102126257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).