(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H32O8 — CID 163038220

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12+,13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyJENVYGAXZMKCQP-FHRHUOGCSA-N
MW388.46 g/mol
LogP-0.78
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163038220) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163038220
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12+,13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyJENVYGAXZMKCQP-FHRHUOGCSA-N
XLogP-0.78
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163038220) is (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JENVYGAXZMKCQP-FHRHUOGCSA-N. The full InChI is InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12+,13-,14-,15+,16-,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.46 g/mol, XLogP of -0.78, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163038220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).