methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate

C12H20O6 — CID 20651727

IUPACmethyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate
SMILESCOC(=O)C1(O)CC(OC)C2OCCCOC2C1
InChIInChI=1S/C12H20O6/c1-15-8-6-12(14,11(13)16-2)7-9-10(8)18-5-3-4-17-9/h8-10,14H,3-7H2,1-2H3
InChIKeyCOPZZHHMBXZHKY-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.13
Rot. Bonds2

About methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate

methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate (PubChem CID 20651727) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate
PubChem CID20651727
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate
SMILESCOC(=O)C1(O)CC(OC)C2OCCCOC2C1
InChIInChI=1S/C12H20O6/c1-15-8-6-12(14,11(13)16-2)7-9-10(8)18-5-3-4-17-9/h8-10,14H,3-7H2,1-2H3
InChIKeyCOPZZHHMBXZHKY-UHFFFAOYSA-N
XLogP-0.13
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate with MolForge

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Related Compounds

methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 129438681
dimethyl (3aR,6S,6aR)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 101176900
methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 10937288
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11056799
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl (4aR,6S,8S,8aR)-8-(1,2-dihydroxypropyl)-6-hydroxy-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633206
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
CID 59994405
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
methyl 3-cyclopropyl-1-hydroxycyclohexane-1-carboxylate
CID 64623842
methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58215513

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate?
The IUPAC name of methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate (CID 20651727) is methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate?
The canonical SMILES for methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate is COC(=O)C1(O)CC(OC)C2OCCCOC2C1.
What is the InChIKey of methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate?
The InChIKey is COPZZHHMBXZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-15-8-6-12(14,11(13)16-2)7-9-10(8)18-5-3-4-17-9/h8-10,14H,3-7H2,1-2H3.
What are the key properties of methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate?
methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate has a molecular weight of 260.29 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate is sourced from PubChem (CID 20651727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).