(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one

C21H26O10 — CID 70688523

IUPAC(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3
InChIInChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m0/s1
InChIKeyQVUPQEXKTXSMKX-IWUPOPMTSA-N
MW438.43 g/mol
LogP-0.29
Rot. Bonds3

About (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one

(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 70688523) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID70688523
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3
InChIInChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m0/s1
InChIKeyQVUPQEXKTXSMKX-IWUPOPMTSA-N
XLogP-0.29
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 23899994
(2R)-4-hydroxy-7-methyl-2-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 38347375
(2R)-4-hydroxy-7-methyl-2-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 124899856
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
CID 5315865
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate
CID 162809350
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate
CID 44660831
7-hydroxy-2-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14524526
4-methoxy-7-methyl-2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 176520026
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one
CID 70686988
5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
CID 11958876
5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
CID 70682745

Frequently Asked Questions

What is the IUPAC name of (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 70688523) is (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3.
What is the InChIKey of (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is QVUPQEXKTXSMKX-IWUPOPMTSA-N. The full InChI is InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m0/s1.
What are the key properties of (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 438.43 g/mol, XLogP of -0.29, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 70688523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).