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

C19H30O9 — CID 162896376

IUPACtrans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILESC[C@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-5,10,13-17,20,23-26H,6-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1
InChIKeyJXUZZVJIZYFBAT-CDPGZDAZSA-N
MW402.44 g/mol
LogP-1.32
Rot. Bonds6

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

trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one (PubChem CID 162896376) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
PubChem CID162896376
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Nametrans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILESC[C@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-5,10,13-17,20,23-26H,6-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1
InChIKeyJXUZZVJIZYFBAT-CDPGZDAZSA-N
XLogP-1.32
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(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

2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73319510
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
CID 23397604
(2R,3R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-one
CID 3082234
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 53239763
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial
CID 87574823

Frequently Asked Questions

What is the IUPAC name of trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(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-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one (CID 162896376) is trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(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-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(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-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one is C[C@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The InChIKey is JXUZZVJIZYFBAT-CDPGZDAZSA-N. The full InChI is InChI=1S/C19H30O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-5,10,13-17,20,23-26H,6-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1.
What are the key properties of trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(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 402.44 g/mol, XLogP of -1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(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 162896376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).