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

C25H40O14 — CID 121430398

IUPAC2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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(O[C@@H]3[C@H](O)C(OC4[C@H](O)C(C)OC(C)[C@@H]4O)OC(C)[C@@H]3O)OC(C)[C@@H]2O)C=CC1=O
InChIInChI=1S/C25H40O14/c1-8-13(26)6-7-14(34-8)37-22-17(29)11(4)35-24(19(22)31)39-23-18(30)12(5)36-25(20(23)32)38-21-15(27)9(2)33-10(3)16(21)28/h6-12,14-25,27-32H,1-5H3/t8?,9?,10?,11?,12?,14?,15-,16+,17-,18-,19-,20-,21?,22-,23-,24?,25?/m0/s1
InChIKeyVCAUEYXTPVUHQN-DYZARRFSSA-N
MW564.58 g/mol
LogP-2.53
Rot. Bonds6

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

2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 121430398) has the molecular formula C25H40O14 and a molecular weight of 564.58 g/mol. Its IUPAC name is 2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
PubChem CID121430398
Molecular FormulaC25H40O14
Molecular Weight564.58 g/mol
Exact Mass564.24
IUPAC Name2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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(O[C@@H]3[C@H](O)C(OC4[C@H](O)C(C)OC(C)[C@@H]4O)OC(C)[C@@H]3O)OC(C)[C@@H]2O)C=CC1=O
InChIInChI=1S/C25H40O14/c1-8-13(26)6-7-14(34-8)37-22-17(29)11(4)35-24(19(22)31)39-23-18(30)12(5)36-25(20(23)32)38-21-15(27)9(2)33-10(3)16(21)28/h6-12,14-25,27-32H,1-5H3/t8?,9?,10?,11?,12?,14?,15-,16+,17-,18-,19-,20-,21?,22-,23-,24?,25?/m0/s1
InChIKeyVCAUEYXTPVUHQN-DYZARRFSSA-N
XLogP-2.53
TPSA203.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (CID 121430398) is 2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-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(O[C@@H]3[C@H](O)C(OC4[C@H](O)C(C)OC(C)[C@@H]4O)OC(C)[C@@H]3O)OC(C)[C@@H]2O)C=CC1=O.
What is the InChIKey of 2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The InChIKey is VCAUEYXTPVUHQN-DYZARRFSSA-N. The full InChI is InChI=1S/C25H40O14/c1-8-13(26)6-7-14(34-8)37-22-17(29)11(4)35-24(19(22)31)39-23-18(30)12(5)36-25(20(23)32)38-21-15(27)9(2)33-10(3)16(21)28/h6-12,14-25,27-32H,1-5H3/t8?,9?,10?,11?,12?,14?,15-,16+,17-,18-,19-,20-,21?,22-,23-,24?,25?/m0/s1.
What are the key properties of 2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 564.58 g/mol, XLogP of -2.53, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5S)-2-[(3S,4S,5S)-2-[(3R,5S)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 121430398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).