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

C20H23NO8 — CID 177377526

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] 2-aminoacetate
SMILESCO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIInChI=1S/C20H23NO8/c1-8-6-11(22)9(2)15-13(8)19(25)29-16-10(3)14(24)17(27-12(23)7-21)20(4,26-5)18(16)28-15/h6,17-18,22H,7,21H2,1-5H3/t17-,18+,20+/m1/s1
InChIKeyUITJPENLKCGIOI-HBFSDRIKSA-N
MW405.40 g/mol
LogP1.06
Rot. Bonds3

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] 2-aminoacetate

[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] 2-aminoacetate (PubChem CID 177377526) has the molecular formula C20H23NO8 and a molecular weight of 405.40 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] 2-aminoacetate.

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] 2-aminoacetate
PubChem CID177377526
Molecular FormulaC20H23NO8
Molecular Weight405.40 g/mol
Exact Mass405.14
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] 2-aminoacetate
SMILESCO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIInChI=1S/C20H23NO8/c1-8-6-11(22)9(2)15-13(8)19(25)29-16-10(3)14(24)17(27-12(23)7-21)20(4,26-5)18(16)28-15/h6,17-18,22H,7,21H2,1-5H3/t17-,18+,20+/m1/s1
InChIKeyUITJPENLKCGIOI-HBFSDRIKSA-N
XLogP1.06
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
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] 2-aminoacetate with MolForge

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Related Compounds

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Coriandrone D
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Arenicolin A
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Perenniporide A
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Perenniporide B
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Roseopurpurin D
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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] 2-aminoacetate?
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] 2-aminoacetate (CID 177377526) 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] 2-aminoacetate.
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] 2-aminoacetate?
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] 2-aminoacetate is CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21.
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] 2-aminoacetate?
The InChIKey is UITJPENLKCGIOI-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H23NO8/c1-8-6-11(22)9(2)15-13(8)19(25)29-16-10(3)14(24)17(27-12(23)7-21)20(4,26-5)18(16)28-15/h6,17-18,22H,7,21H2,1-5H3/t17-,18+,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] 2-aminoacetate?
[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] 2-aminoacetate has a molecular weight of 405.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 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] 2-aminoacetate is sourced from PubChem (CID 177377526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).