(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

C25H26O10 — CID 51136287

IUPAC(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILESC[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)O)c(O)c2C3=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/t10-,15-,16-,20-,25-/m1/s1
InChIKeyLKLNNJGYAYDANM-VRSSYPSJSA-N
MW486.47 g/mol
LogP1.21
Rot. Bonds5

About (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (PubChem CID 51136287) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
PubChem CID51136287
Molecular FormulaC25H26O10
Molecular Weight486.47 g/mol
Exact Mass486.15
IUPAC Name(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILESC[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)O)c(O)c2C3=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/t10-,15-,16-,20-,25-/m1/s1
InChIKeyLKLNNJGYAYDANM-VRSSYPSJSA-N
XLogP1.21
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (CID 51136287) is (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)O)c(O)c2C3=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is LKLNNJGYAYDANM-VRSSYPSJSA-N. The full InChI is InChI=1S/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/t10-,15-,16-,20-,25-/m1/s1.
What are the key properties of (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 486.47 g/mol, XLogP of 1.21, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 51136287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).