(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one

C30H30O12 — CID 73293668

IUPAC(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
SMILESC[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc(O)c4c3O[C@@](CO)([C@H]3OC(=O)C[C@@H]3C)CC4=O)c2O)O1
InChIInChI=1S/C30H30O12/c1-13-7-21(36)39-27(13)29(11-31)10-19(35)24-20(41-29)6-4-15(25(24)38)16-3-5-17(33)23-18(34)9-30(12-32,42-26(16)23)28-14(2)8-22(37)40-28/h3-6,13-14,27-28,31-33,38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30-/m0/s1
InChIKeyFVBUDGOLRKZIFN-NGTKWTMISA-N
MW582.56 g/mol
LogP2.06
Rot. Bonds5

About (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one

(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one (PubChem CID 73293668) has the molecular formula C30H30O12 and a molecular weight of 582.56 g/mol. Its IUPAC name is (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
PubChem CID73293668
Molecular FormulaC30H30O12
Molecular Weight582.56 g/mol
Exact Mass582.17
IUPAC Name(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
SMILESC[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc(O)c4c3O[C@@](CO)([C@H]3OC(=O)C[C@@H]3C)CC4=O)c2O)O1
InChIInChI=1S/C30H30O12/c1-13-7-21(36)39-27(13)29(11-31)10-19(35)24-20(41-29)6-4-15(25(24)38)16-3-5-17(33)23-18(34)9-30(12-32,42-26(16)23)28-14(2)8-22(37)40-28/h3-6,13-14,27-28,31-33,38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30-/m0/s1
InChIKeyFVBUDGOLRKZIFN-NGTKWTMISA-N
XLogP2.06
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one with MolForge

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Related Compounds

(2S)-5-hydroxy-6-[(2R)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-6-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 162946122
5-hydroxy-2-(hydroxymethyl)-2-[3-(hydroxymethyl)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 163153591
(2S)-5-hydroxy-6-[(2R)-5-hydroxy-2-methyl-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-6-yl]-2-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]-2,7-dimethyl-3H-chromen-4-one
CID 25256842
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098629
[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 163110033
3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one
CID 56657459
7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 162814758
[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 170988410
(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid
CID 166629125
(1S,10R,11S,13S,14R)-7,10,14-trihydroxy-13-methyl-6-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-trien-6-yl]-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-triene-9,15-dione
CID 170988332
[4-acetyloxy-5-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098628
4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
CID 85057577

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one?
The IUPAC name of (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one (CID 73293668) is (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one is C[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc(O)c4c3O[C@@](CO)([C@H]3OC(=O)C[C@@H]3C)CC4=O)c2O)O1.
What is the InChIKey of (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one?
The InChIKey is FVBUDGOLRKZIFN-NGTKWTMISA-N. The full InChI is InChI=1S/C30H30O12/c1-13-7-21(36)39-27(13)29(11-31)10-19(35)24-20(41-29)6-4-15(25(24)38)16-3-5-17(33)23-18(34)9-30(12-32,42-26(16)23)28-14(2)8-22(37)40-28/h3-6,13-14,27-28,31-33,38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one?
(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one has a molecular weight of 582.56 g/mol, XLogP of 2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one is sourced from PubChem (CID 73293668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).