1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde

C20H24BrNO5 — CID 13071440

IUPAC1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde
SMILESCOc1cc(Br)c(CC2C3=C(CCN2C=O)CC2(CC3)OCCO2)cc1O
InChIInChI=1S/C20H24BrNO5/c1-25-19-10-16(21)14(9-18(19)24)8-17-15-2-4-20(26-6-7-27-20)11-13(15)3-5-22(17)12-23/h9-10,12,17,24H,2-8,11H2,1H3
InChIKeyKPNPWTRAXLZHMG-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.16
Rot. Bonds4

About 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde

1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde (PubChem CID 13071440) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde
PubChem CID13071440
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Name1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde
SMILESCOc1cc(Br)c(CC2C3=C(CCN2C=O)CC2(CC3)OCCO2)cc1O
InChIInChI=1S/C20H24BrNO5/c1-25-19-10-16(21)14(9-18(19)24)8-17-15-2-4-20(26-6-7-27-20)11-13(15)3-5-22(17)12-23/h9-10,12,17,24H,2-8,11H2,1H3
InChIKeyKPNPWTRAXLZHMG-UHFFFAOYSA-N
XLogP3.16
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde?
The IUPAC name of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde (CID 13071440) is 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde.
What is the SMILES notation for 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde?
The canonical SMILES for 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde is COc1cc(Br)c(CC2C3=C(CCN2C=O)CC2(CC3)OCCO2)cc1O.
What is the InChIKey of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde?
The InChIKey is KPNPWTRAXLZHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-25-19-10-16(21)14(9-18(19)24)8-17-15-2-4-20(26-6-7-27-20)11-13(15)3-5-22(17)12-23/h9-10,12,17,24H,2-8,11H2,1H3.
What are the key properties of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde?
1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde has a molecular weight of 438.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde is sourced from PubChem (CID 13071440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).