1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane

C24H35NO6 — CID 135359204

IUPAC1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)OO.Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O
InChIInChI=1S/C16H17NO4.C8H18O2/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;1-7(2,3)6-8(4,5)10-9/h1-2,6-8,12,17-21H,3-5H2;9H,6H2,1-5H3
InChIKeyNVXLSNHWHVRISP-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.63
Rot. Bonds4

About 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane

1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane (PubChem CID 135359204) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane.

Molecular Properties

Compound Name1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane
PubChem CID135359204
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)OO.Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O
InChIInChI=1S/C16H17NO4.C8H18O2/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;1-7(2,3)6-8(4,5)10-9/h1-2,6-8,12,17-21H,3-5H2;9H,6H2,1-5H3
InChIKeyNVXLSNHWHVRISP-UHFFFAOYSA-N
XLogP4.63
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane?
The IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane (CID 135359204) is 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane.
What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane?
The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane is CC(C)(C)CC(C)(C)OO.Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O.
What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane?
The InChIKey is NVXLSNHWHVRISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.C8H18O2/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;1-7(2,3)6-8(4,5)10-9/h1-2,6-8,12,17-21H,3-5H2;9H,6H2,1-5H3.
What are the key properties of 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane?
1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane has a molecular weight of 433.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane is sourced from PubChem (CID 135359204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).