2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one

C19H30O10 — CID 121430402

IUPAC2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCC1OC(O[C@@H]2[C@H](O)C(OC3[C@H](O)C(C)OC(C)[C@@H]3O)OC(C)[C@@H]2O)C=CC1=O
InChIInChI=1S/C19H30O10/c1-7-11(20)5-6-12(26-7)28-18-15(23)10(4)27-19(16(18)24)29-17-13(21)8(2)25-9(3)14(17)22/h5-10,12-19,21-24H,1-4H3/t7?,8?,9?,10?,12?,13-,14+,15-,16-,17?,18-,19?/m0/s1
InChIKeyKRNLRAVDSSWFPQ-APBNXETESA-N
MW418.44 g/mol
LogP-1.38
Rot. Bonds4

About 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one

2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 121430402) has the molecular formula C19H30O10 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
PubChem CID121430402
Molecular FormulaC19H30O10
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCC1OC(O[C@@H]2[C@H](O)C(OC3[C@H](O)C(C)OC(C)[C@@H]3O)OC(C)[C@@H]2O)C=CC1=O
InChIInChI=1S/C19H30O10/c1-7-11(20)5-6-12(26-7)28-18-15(23)10(4)27-19(16(18)24)29-17-13(21)8(2)25-9(3)14(17)22/h5-10,12-19,21-24H,1-4H3/t7?,8?,9?,10?,12?,13-,14+,15-,16-,17?,18-,19?/m0/s1
InChIKeyKRNLRAVDSSWFPQ-APBNXETESA-N
XLogP-1.38
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one 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 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The IUPAC name of 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (CID 121430402) is 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is CC1OC(O[C@@H]2[C@H](O)C(OC3[C@H](O)C(C)OC(C)[C@@H]3O)OC(C)[C@@H]2O)C=CC1=O.
What is the InChIKey of 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The InChIKey is KRNLRAVDSSWFPQ-APBNXETESA-N. The full InChI is InChI=1S/C19H30O10/c1-7-11(20)5-6-12(26-7)28-18-15(23)10(4)27-19(16(18)24)29-17-13(21)8(2)25-9(3)14(17)22/h5-10,12-19,21-24H,1-4H3/t7?,8?,9?,10?,12?,13-,14+,15-,16-,17?,18-,19?/m0/s1.
What are the key properties of 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 418.44 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 121430402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).