(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one

C18H22O6 — CID 70219779

IUPAC(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one
SMILESCO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OCc3c(C)cc(O)c(C)c3O[C@H]21
InChIInChI=1S/C18H22O6/c1-8-6-12(19)9(2)14-11(8)7-23-15-10(3)13(20)16(21)18(4,22-5)17(15)24-14/h6,16-17,19,21H,7H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyGNTMEAXQAONCQT-KURKYZTESA-N
MW334.37 g/mol
LogP1.91
Rot. Bonds1

About (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one

(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one (PubChem CID 70219779) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one.

Molecular Properties

Compound Name(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one
PubChem CID70219779
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one
SMILESCO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OCc3c(C)cc(O)c(C)c3O[C@H]21
InChIInChI=1S/C18H22O6/c1-8-6-12(19)9(2)14-11(8)7-23-15-10(3)13(20)16(21)18(4,22-5)17(15)24-14/h6,16-17,19,21H,7H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyGNTMEAXQAONCQT-KURKYZTESA-N
XLogP1.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one?
The IUPAC name of (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one (CID 70219779) is (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one.
What is the SMILES notation for (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one?
The canonical SMILES for (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one is CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OCc3c(C)cc(O)c(C)c3O[C@H]21.
What is the InChIKey of (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one?
The InChIKey is GNTMEAXQAONCQT-KURKYZTESA-N. The full InChI is InChI=1S/C18H22O6/c1-8-6-12(19)9(2)14-11(8)7-23-15-10(3)13(20)16(21)18(4,22-5)17(15)24-14/h6,16-17,19,21H,7H2,1-5H3/t16-,17-,18+/m1/s1.
What are the key properties of (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one?
(1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one has a molecular weight of 334.37 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11aR)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-6,11a-dihydro-2H-benzo[b][1,4]benzodioxepin-3-one is sourced from PubChem (CID 70219779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).