[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate

C21H36O10 — CID 77477198

IUPAC[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
SMILESCC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(C)OC3C)OC2C)OC(C)C1O
InChIInChI=1S/C21H36O10/c1-9-6-14(23)20(11(3)26-9)30-17-7-15(24)21(12(4)28-17)31-18-8-16(29-13(5)22)19(25)10(2)27-18/h9-12,14-21,23-25H,6-8H2,1-5H3
InChIKeyTVPOIBKZBDEMLY-UHFFFAOYSA-N
MW448.51 g/mol
LogP0.24
Rot. Bonds5

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

[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate (PubChem CID 77477198) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
PubChem CID77477198
Molecular FormulaC21H36O10
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
SMILESCC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(C)OC3C)OC2C)OC(C)C1O
InChIInChI=1S/C21H36O10/c1-9-6-14(23)20(11(3)26-9)30-17-7-15(24)21(12(4)28-17)31-18-8-16(29-13(5)22)19(25)10(2)27-18/h9-12,14-21,23-25H,6-8H2,1-5H3
InChIKeyTVPOIBKZBDEMLY-UHFFFAOYSA-N
XLogP0.24
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate?
The IUPAC name of [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate (CID 77477198) is [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate?
The canonical SMILES for [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate is CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(C)OC3C)OC2C)OC(C)C1O.
What is the InChIKey of [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate?
The InChIKey is TVPOIBKZBDEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O10/c1-9-6-14(23)20(11(3)26-9)30-17-7-15(24)21(12(4)28-17)31-18-8-16(29-13(5)22)19(25)10(2)27-18/h9-12,14-21,23-25H,6-8H2,1-5H3.
What are the key properties of [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate?
[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate has a molecular weight of 448.51 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 77477198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).