[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate

C25H32O12 — CID 132557425

IUPAC[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H](C(=O)C(C)(C)O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12
InChIInChI=1S/C25H32O12/c1-11(2)9-16(28)37-22(23(32)25(3,4)33)17-13(7-5-12-6-8-15(27)36-21(12)17)34-24-20(31)19(30)18(29)14(10-26)35-24/h5-8,11,14,18-20,22,24,26,29-31,33H,9-10H2,1-4H3/t14-,18-,19+,20-,22+,24-/m1/s1
InChIKeyZENHFTZTNYOGCV-ZBLSBCCGSA-N
MW524.52 g/mol
LogP-0.06
Rot. Bonds9

About [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate

[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate (PubChem CID 132557425) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate
PubChem CID132557425
Molecular FormulaC25H32O12
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC Name[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H](C(=O)C(C)(C)O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12
InChIInChI=1S/C25H32O12/c1-11(2)9-16(28)37-22(23(32)25(3,4)33)17-13(7-5-12-6-8-15(27)36-21(12)17)34-24-20(31)19(30)18(29)14(10-26)35-24/h5-8,11,14,18-20,22,24,26,29-31,33H,9-10H2,1-4H3/t14-,18-,19+,20-,22+,24-/m1/s1
InChIKeyZENHFTZTNYOGCV-ZBLSBCCGSA-N
XLogP-0.06
TPSA193.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
8-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162900632
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 46173917
6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 124905173
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 163015389
(2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 87130684
8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one
CID 71492466
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 5491576
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate?
The IUPAC name of [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate (CID 132557425) is [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate.
What is the SMILES notation for [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate?
The canonical SMILES for [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate is CC(C)CC(=O)O[C@H](C(=O)C(C)(C)O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12.
What is the InChIKey of [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate?
The InChIKey is ZENHFTZTNYOGCV-ZBLSBCCGSA-N. The full InChI is InChI=1S/C25H32O12/c1-11(2)9-16(28)37-22(23(32)25(3,4)33)17-13(7-5-12-6-8-15(27)36-21(12)17)34-24-20(31)19(30)18(29)14(10-26)35-24/h5-8,11,14,18-20,22,24,26,29-31,33H,9-10H2,1-4H3/t14-,18-,19+,20-,22+,24-/m1/s1.
What are the key properties of [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate?
[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate has a molecular weight of 524.52 g/mol, XLogP of -0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate is sourced from PubChem (CID 132557425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).