(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

C30H30O12 — CID 162946122

IUPAC(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
SMILESC[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C[C@@](CO)([C@H]3OC(=O)C[C@@H]3C)O4)c2O)O1
InChIInChI=1S/C30H30O12/c1-13-7-21(35)39-27(13)29(11-31)9-17(33)23-19(41-29)5-3-15(25(23)37)16-4-6-20-24(26(16)38)18(34)10-30(12-32,42-20)28-14(2)8-22(36)40-28/h3-6,13-14,27-28,31-32,37-38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30+/m0/s1
InChIKeyLNFQIGFMLVLZMC-WYVLGSFYSA-N
MW582.56 g/mol
LogP2.06
Rot. Bonds5

About (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

(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 (PubChem CID 162946122) has the molecular formula C30H30O12 and a molecular weight of 582.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162946122
Molecular FormulaC30H30O12
Molecular Weight582.56 g/mol
Exact Mass582.17
IUPAC Name(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
SMILESC[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C[C@@](CO)([C@H]3OC(=O)C[C@@H]3C)O4)c2O)O1
InChIInChI=1S/C30H30O12/c1-13-7-21(35)39-27(13)29(11-31)9-17(33)23-19(41-29)5-3-15(25(23)37)16-4-6-20-24(26(16)38)18(34)10-30(12-32,42-20)28-14(2)8-22(36)40-28/h3-6,13-14,27-28,31-32,37-38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30+/m0/s1
InChIKeyLNFQIGFMLVLZMC-WYVLGSFYSA-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-[(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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
(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
(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
ethyl (3R,4S,4aS)-7-[(5S,6R,10aS)-10a-ethoxycarbonyl-1,5,9-trihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 25233466
methyl (3S,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 101306820
methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 5321207
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85396775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C[C@@](CO)([C@H]3OC(=O)C[C@@H]3C)O4)c2O)O1.
What is the InChIKey of (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?
The InChIKey is LNFQIGFMLVLZMC-WYVLGSFYSA-N. The full InChI is InChI=1S/C30H30O12/c1-13-7-21(35)39-27(13)29(11-31)9-17(33)23-19(41-29)5-3-15(25(23)37)16-4-6-20-24(26(16)38)18(34)10-30(12-32,42-20)28-14(2)8-22(36)40-28/h3-6,13-14,27-28,31-32,37-38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30+/m0/s1.
What are the key properties of (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?
(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 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-[(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 is sourced from PubChem (CID 162946122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).