(1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione

C18H20O7 — CID 139585081

IUPAC(1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
SMILESCO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIInChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
InChIKeyKMXWTZIYEQGIFH-RYRKJORJSA-N
MW348.35 g/mol
LogP1.55
Rot. Bonds1

About (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione

(1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione (PubChem CID 139585081) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione.

Molecular Properties

Compound Name(1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
PubChem CID139585081
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name(1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
SMILESCO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIInChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
InChIKeyKMXWTZIYEQGIFH-RYRKJORJSA-N
XLogP1.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione?
The IUPAC name of (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione (CID 139585081) is (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione.
What is the SMILES notation for (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione?
The canonical SMILES for (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione is CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21.
What is the InChIKey of (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione?
The InChIKey is KMXWTZIYEQGIFH-RYRKJORJSA-N. The full InChI is InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1.
What are the key properties of (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione?
(1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione has a molecular weight of 348.35 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione is sourced from PubChem (CID 139585081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).