methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate

C17H17NO6 — CID 90689948

IUPACmethyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)cc1OC
InChIInChI=1S/C17H17NO6/c1-22-12-7-8(3-4-9(12)17(21)23-2)18-15(19)13-10-5-6-11(24-10)14(13)16(18)20/h3-4,7,10-11,19-20H,5-6H2,1-2H3/t10-,11+
InChIKeyLDPHMLRKPQTGEC-PHIMTYICSA-N
MW331.32 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate

methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate (PubChem CID 90689948) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate
PubChem CID90689948
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namemethyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)cc1OC
InChIInChI=1S/C17H17NO6/c1-22-12-7-8(3-4-9(12)17(21)23-2)18-15(19)13-10-5-6-11(24-10)14(13)16(18)20/h3-4,7,10-11,19-20H,5-6H2,1-2H3/t10-,11+
InChIKeyLDPHMLRKPQTGEC-PHIMTYICSA-N
XLogP2.59
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate (CID 90689948) is methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate is COC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)cc1OC.
What is the InChIKey of methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate?
The InChIKey is LDPHMLRKPQTGEC-PHIMTYICSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-12-7-8(3-4-9(12)17(21)23-2)18-15(19)13-10-5-6-11(24-10)14(13)16(18)20/h3-4,7,10-11,19-20H,5-6H2,1-2H3/t10-,11+.
What are the key properties of methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate?
methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate has a molecular weight of 331.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate is sourced from PubChem (CID 90689948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).