methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate

C18H19BrO7 — CID 46217920

IUPACmethyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate
SMILESCOCO[C@H]1C[C@@H]2Oc3c(OC)ccc(C=O)c3[C@]2(C(=O)OC)C=C1Br
InChIInChI=1S/C18H19BrO7/c1-22-9-25-13-6-14-18(7-11(13)19,17(21)24-3)15-10(8-20)4-5-12(23-2)16(15)26-14/h4-5,7-8,13-14H,6,9H2,1-3H3/t13-,14-,18-/m0/s1
InChIKeyJMCHVCAMHNRQHR-DEYYWGMASA-N
MW427.25 g/mol
LogP2.35
Rot. Bonds6

About methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate

methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate (PubChem CID 46217920) has the molecular formula C18H19BrO7 and a molecular weight of 427.25 g/mol. Its IUPAC name is methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate.

Molecular Properties

Compound Namemethyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate
PubChem CID46217920
Molecular FormulaC18H19BrO7
Molecular Weight427.25 g/mol
Exact Mass426.03
IUPAC Namemethyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate
SMILESCOCO[C@H]1C[C@@H]2Oc3c(OC)ccc(C=O)c3[C@]2(C(=O)OC)C=C1Br
InChIInChI=1S/C18H19BrO7/c1-22-9-25-13-6-14-18(7-11(13)19,17(21)24-3)15-10(8-20)4-5-12(23-2)16(15)26-14/h4-5,7-8,13-14H,6,9H2,1-3H3/t13-,14-,18-/m0/s1
InChIKeyJMCHVCAMHNRQHR-DEYYWGMASA-N
XLogP2.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile
CID 72805864
2-bromo-4-methoxy-3-(methoxymethyl)benzaldehyde
CID 174699052
(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one
CID 23626344
(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 163782729
[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate
CID 102185626
methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate
CID 10499634
2-bromo-4-(methoxymethoxy)benzaldehyde
CID 24829119
4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-carbaldehyde
CID 13164970
ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine
CID 162264568
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
2-bromo-4-methoxy-5-(methoxymethoxy)benzaldehyde
CID 16637937
(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one
CID 163622745

Frequently Asked Questions

What is the IUPAC name of methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate?
The IUPAC name of methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate (CID 46217920) is methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate.
What is the SMILES notation for methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate?
The canonical SMILES for methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate is COCO[C@H]1C[C@@H]2Oc3c(OC)ccc(C=O)c3[C@]2(C(=O)OC)C=C1Br.
What is the InChIKey of methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate?
The InChIKey is JMCHVCAMHNRQHR-DEYYWGMASA-N. The full InChI is InChI=1S/C18H19BrO7/c1-22-9-25-13-6-14-18(7-11(13)19,17(21)24-3)15-10(8-20)4-5-12(23-2)16(15)26-14/h4-5,7-8,13-14H,6,9H2,1-3H3/t13-,14-,18-/m0/s1.
What are the key properties of methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate?
methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate has a molecular weight of 427.25 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate is sourced from PubChem (CID 46217920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).