(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline

C26H31NO3S — CID 89090269

IUPAC(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline
SMILESC=C(C)c1ccc(S(=O)(=O)N2CCC3=C[C@@H](OC)CC[C@]3(Cc3ccccc3)C2)cc1
InChIInChI=1S/C26H31NO3S/c1-20(2)22-9-11-25(12-10-22)31(28,29)27-16-14-23-17-24(30-3)13-15-26(23,19-27)18-21-7-5-4-6-8-21/h4-12,17,24H,1,13-16,18-19H2,2-3H3/t24-,26-/m0/s1
InChIKeyBXBIFCVYOGLUBT-AHWVRZQESA-N
MW437.61 g/mol
LogP5.08
Rot. Bonds6

About (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline

(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline (PubChem CID 89090269) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline.

Molecular Properties

Compound Name(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline
PubChem CID89090269
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline
SMILESC=C(C)c1ccc(S(=O)(=O)N2CCC3=C[C@@H](OC)CC[C@]3(Cc3ccccc3)C2)cc1
InChIInChI=1S/C26H31NO3S/c1-20(2)22-9-11-25(12-10-22)31(28,29)27-16-14-23-17-24(30-3)13-15-26(23,19-27)18-21-7-5-4-6-8-21/h4-12,17,24H,1,13-16,18-19H2,2-3H3/t24-,26-/m0/s1
InChIKeyBXBIFCVYOGLUBT-AHWVRZQESA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline?
The IUPAC name of (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline (CID 89090269) is (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline.
What is the SMILES notation for (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline?
The canonical SMILES for (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline is C=C(C)c1ccc(S(=O)(=O)N2CCC3=C[C@@H](OC)CC[C@]3(Cc3ccccc3)C2)cc1.
What is the InChIKey of (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline?
The InChIKey is BXBIFCVYOGLUBT-AHWVRZQESA-N. The full InChI is InChI=1S/C26H31NO3S/c1-20(2)22-9-11-25(12-10-22)31(28,29)27-16-14-23-17-24(30-3)13-15-26(23,19-27)18-21-7-5-4-6-8-21/h4-12,17,24H,1,13-16,18-19H2,2-3H3/t24-,26-/m0/s1.
What are the key properties of (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline?
(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline has a molecular weight of 437.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline is sourced from PubChem (CID 89090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).