trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one

C19H32O9 — CID 11223421

IUPACtrans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILESC[C@H](/C=C/[C@@]1(O)[C@H](CO)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1
InChIKeyHNFCTWJBJGEYGD-DZDMONCLSA-N
MW404.46 g/mol
LogP-1.52
Rot. Bonds6

About trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one

trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one (PubChem CID 11223421) has the molecular formula C19H32O9 and a molecular weight of 404.46 g/mol. Its IUPAC name is trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
PubChem CID11223421
Molecular FormulaC19H32O9
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nametrans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILESC[C@H](/C=C/[C@@]1(O)[C@H](CO)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1
InChIKeyHNFCTWJBJGEYGD-DZDMONCLSA-N
XLogP-1.52
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one with MolForge

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Related Compounds

Dihydroroseoside
CID 16196969
Corchoionoside C
CID 10317980
Dihydrovomifoliol-O-Beta-D-Glucopyranoside
CID 14135399
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside
CID 72791584
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
CID 16745401
Spionoside B
CID 46881259
6S,9R-Roseoside
CID 9930064
NCGC00384905-01_C24H40O12_(2R,3E)-4-[(1S,6R)-1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-buten-2-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
CID 10839700
alangionoside A
CID 21630900
(4S)-4-hydroxy-3,5,5-trimethyl-4-((1E)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)but-1-en-1-yl)cyclohex-2-en-1-one
CID 23757167
(6R,9S)-Roseoside
CID 11165077
((R)-3-(1-Hydroxy-2,2,6beta-trimethyl-4-oxocyclohexane-1alpha-yl)-1-methyl-2-propenyl)beta-D-glucopyranoside
CID 11269249

Frequently Asked Questions

What is the IUPAC name of trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The IUPAC name of trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one (CID 11223421) is trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one is C[C@H](/C=C/[C@@]1(O)[C@H](CO)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The InChIKey is HNFCTWJBJGEYGD-DZDMONCLSA-N. The full InChI is InChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1.
What are the key properties of trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one has a molecular weight of 404.46 g/mol, XLogP of -1.52, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 11223421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).