[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate

C20H22O9 — CID 177377527

IUPAC[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIInChI=1S/C20H22O9/c1-8-7-11(21)9(2)14-12(8)18(23)28-15-10(3)13(22)16(29-19(24)25-5)20(4,26-6)17(15)27-14/h7,16-17,21H,1-6H3/t16-,17+,20+/m1/s1
InChIKeyAAUDQADXJWOMJL-UWVAXJGDSA-N
MW406.39 g/mol
LogP2.34
Rot. Bonds2

About [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate

[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate (PubChem CID 177377527) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate
PubChem CID177377527
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIInChI=1S/C20H22O9/c1-8-7-11(21)9(2)14-12(8)18(23)28-15-10(3)13(22)16(29-19(24)25-5)20(4,26-6)17(15)27-14/h7,16-17,21H,1-6H3/t16-,17+,20+/m1/s1
InChIKeyAAUDQADXJWOMJL-UWVAXJGDSA-N
XLogP2.34
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate?
The IUPAC name of [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate (CID 177377527) is [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate.
What is the SMILES notation for [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate?
The canonical SMILES for [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate is COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC.
What is the InChIKey of [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate?
The InChIKey is AAUDQADXJWOMJL-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H22O9/c1-8-7-11(21)9(2)14-12(8)18(23)28-15-10(3)13(22)16(29-19(24)25-5)20(4,26-6)17(15)27-14/h7,16-17,21H,1-6H3/t16-,17+,20+/m1/s1.
What are the key properties of [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate?
[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate has a molecular weight of 406.39 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate is sourced from PubChem (CID 177377527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).