(6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol

C21H31NO — CID 10495424

IUPAC(6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCC1(C)C2=CCN(CCCc3ccccc3)C[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H31NO/c1-20(2)18-12-15-22(16-21(18,3)13-11-19(20)23)14-7-10-17-8-5-4-6-9-17/h4-6,8-9,12,19,23H,7,10-11,13-16H2,1-3H3/t19-,21+/m0/s1
InChIKeyIYVLNEGYKHKZKD-PZJWPPBQSA-N
MW313.48 g/mol
LogP4.05
Rot. Bonds4

About (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol

(6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 10495424) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
PubChem CID10495424
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name(6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCC1(C)C2=CCN(CCCc3ccccc3)C[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H31NO/c1-20(2)18-12-15-22(16-21(18,3)13-11-19(20)23)14-7-10-17-8-5-4-6-9-17/h4-6,8-9,12,19,23H,7,10-11,13-16H2,1-3H3/t19-,21+/m0/s1
InChIKeyIYVLNEGYKHKZKD-PZJWPPBQSA-N
XLogP4.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The IUPAC name of (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (CID 10495424) is (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is CC1(C)C2=CCN(CCCc3ccccc3)C[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The InChIKey is IYVLNEGYKHKZKD-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H31NO/c1-20(2)18-12-15-22(16-21(18,3)13-11-19(20)23)14-7-10-17-8-5-4-6-9-17/h4-6,8-9,12,19,23H,7,10-11,13-16H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
(6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 313.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-5,5,8a-trimethyl-2-(3-phenylpropyl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10495424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).