[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate

C21H36O11 — CID 20577436

IUPAC[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
SMILESCOC1CC(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(OC(C)=O)C(C)O1
InChIInChI=1S/C21H36O11/c1-9-19(25)13(23)6-18(27-9)32-20-10(2)29-17(7-14(20)24)31-15-8-16(26-5)28-11(3)21(15)30-12(4)22/h9-11,13-21,23-25H,6-8H2,1-5H3
InChIKeyLJRXINBLXJOARF-UHFFFAOYSA-N
MW464.51 g/mol
LogP-0.18
Rot. Bonds6

About [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate

[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 20577436) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
PubChem CID20577436
Molecular FormulaC21H36O11
Molecular Weight464.51 g/mol
Exact Mass464.23
IUPAC Name[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
SMILESCOC1CC(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(OC(C)=O)C(C)O1
InChIInChI=1S/C21H36O11/c1-9-19(25)13(23)6-18(27-9)32-20-10(2)29-17(7-14(20)24)31-15-8-16(26-5)28-11(3)21(15)30-12(4)22/h9-11,13-21,23-25H,6-8H2,1-5H3
InChIKeyLJRXINBLXJOARF-UHFFFAOYSA-N
XLogP-0.18
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate (CID 20577436) is [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate is COC1CC(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(OC(C)=O)C(C)O1.
What is the InChIKey of [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is LJRXINBLXJOARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O11/c1-9-19(25)13(23)6-18(27-9)32-20-10(2)29-17(7-14(20)24)31-15-8-16(26-5)28-11(3)21(15)30-12(4)22/h9-11,13-21,23-25H,6-8H2,1-5H3.
What are the key properties of [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 464.51 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 20577436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).