9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C21H28O8 — CID 101122805

IUPAC9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCOC[C@H]1O[C@@H](OC2=CC3OC2c2c(OC)ccc(OC)c23)C[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C21H28O8/c1-22-10-16-20(26-5)14(25-4)9-17(28-16)27-15-8-13-18-11(23-2)6-7-12(24-3)19(18)21(15)29-13/h6-8,13-14,16-17,20-21H,9-10H2,1-5H3/t13?,14-,16-,17-,20+,21?/m1/s1
InChIKeyYWDAQYOFVUNASS-LZHMRQMCSA-N
MW408.45 g/mol
LogP2.52
Rot. Bonds8

About 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 101122805) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID101122805
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCOC[C@H]1O[C@@H](OC2=CC3OC2c2c(OC)ccc(OC)c23)C[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C21H28O8/c1-22-10-16-20(26-5)14(25-4)9-17(28-16)27-15-8-13-18-11(23-2)6-7-12(24-3)19(18)21(15)29-13/h6-8,13-14,16-17,20-21H,9-10H2,1-5H3/t13?,14-,16-,17-,20+,21?/m1/s1
InChIKeyYWDAQYOFVUNASS-LZHMRQMCSA-N
XLogP2.52
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 101122805) is 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is COC[C@H]1O[C@@H](OC2=CC3OC2c2c(OC)ccc(OC)c23)C[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is YWDAQYOFVUNASS-LZHMRQMCSA-N. The full InChI is InChI=1S/C21H28O8/c1-22-10-16-20(26-5)14(25-4)9-17(28-16)27-15-8-13-18-11(23-2)6-7-12(24-3)19(18)21(15)29-13/h6-8,13-14,16-17,20-21H,9-10H2,1-5H3/t13?,14-,16-,17-,20+,21?/m1/s1.
What are the key properties of 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 408.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 101122805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).