(E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one

C19H30O8 — CID 11567211

IUPAC(E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C
InChIInChI=1S/C19H30O8/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/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17+,18-/m0/s1
InChIKeyXSVHCRJRFKFCSN-MMNBODBLSA-N
MW386.44 g/mol
LogP-0.58
Rot. Bonds5

About (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one

(E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one (PubChem CID 11567211) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
PubChem CID11567211
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name(E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C
InChIInChI=1S/C19H30O8/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/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17+,18-/m0/s1
InChIKeyXSVHCRJRFKFCSN-MMNBODBLSA-N
XLogP-0.58
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PM050511
CID 56659276
2-methoxy-3,5-dimethyl-6-[(1E,3S,5E,7E,9S,10S,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one
CID 168296151
NCGC00380268-01_C19H30O8_2-Cyclohexen-1-one, 4-[(1E)-3-(beta-D-glucopyranosyloxy)-4-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4R)-
CID 16081697
Staphylionoside E
CID 11211418
(3S,4R,5S,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 131841491
Sonchuionoside C
CID 15628143
5,7-Megastigmadien-9-ol glucoside
CID 131753017
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10344311
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164624777
Fraxinuacidoside
CID 16681233
(4R)-4-[(E,3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 38354069
(E)-4-[(3R,4S)-3-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
CID 53248454

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one (CID 11567211) is (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C.
What is the InChIKey of (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one?
The InChIKey is XSVHCRJRFKFCSN-MMNBODBLSA-N. The full InChI is InChI=1S/C19H30O8/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/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17+,18-/m0/s1.
What are the key properties of (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one?
(E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one has a molecular weight of 386.44 g/mol, XLogP of -0.58, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 11567211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).