(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione

C19H30O9 — CID 177394638

IUPAC(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione
SMILESCC(=O)C(=O)/C=C1/C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O
InChIInChI=1S/C19H30O9/c1-9(21)11(22)5-13-18(2,3)6-10(7-19(13,4)26)27-17-16(25)15(24)14(23)12(8-20)28-17/h5,10,12,14-17,20,23-26H,6-8H2,1-4H3/b13-5-/t10-,12+,14+,15-,16+,17+,19-/m0/s1
InChIKeyRPSZPCCUDXHDDG-VSUTXGPQSA-N
MW402.44 g/mol
LogP-1.17
Rot. Bonds5

About (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione

(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione (PubChem CID 177394638) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione.

Molecular Properties

Compound Name(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione
PubChem CID177394638
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione
SMILESCC(=O)C(=O)/C=C1/C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O
InChIInChI=1S/C19H30O9/c1-9(21)11(22)5-13-18(2,3)6-10(7-19(13,4)26)27-17-16(25)15(24)14(23)12(8-20)28-17/h5,10,12,14-17,20,23-26H,6-8H2,1-4H3/b13-5-/t10-,12+,14+,15-,16+,17+,19-/m0/s1
InChIKeyRPSZPCCUDXHDDG-VSUTXGPQSA-N
XLogP-1.17
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione with MolForge

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Related Compounds

4-[(4R)-2,6,6-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
CID 162900876
(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
CID 22524433
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione?
The IUPAC name of (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione (CID 177394638) is (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione.
What is the SMILES notation for (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione?
The canonical SMILES for (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione is CC(=O)C(=O)/C=C1/C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O.
What is the InChIKey of (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione?
The InChIKey is RPSZPCCUDXHDDG-VSUTXGPQSA-N. The full InChI is InChI=1S/C19H30O9/c1-9(21)11(22)5-13-18(2,3)6-10(7-19(13,4)26)27-17-16(25)15(24)14(23)12(8-20)28-17/h5,10,12,14-17,20,23-26H,6-8H2,1-4H3/b13-5-/t10-,12+,14+,15-,16+,17+,19-/m0/s1.
What are the key properties of (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione?
(1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione has a molecular weight of 402.44 g/mol, XLogP of -1.17, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(2S,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]butane-2,3-dione is sourced from PubChem (CID 177394638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).