[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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Related Compounds

[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
(3S,6S)-6-[(3R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2-methyloxane-3,4-diol
CID 70898410
[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 20577435
[(2S,3S,4S,6R)-3-acetyloxy-6-[(2S,3R,4S,5S)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-2-methyloxan-4-yl] acetate
CID 102142022
(4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91858311
(4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91853555
6-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methyloxane-3,4-diol
CID 163002140
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 156615582
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902

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).