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

C20H35NO — CID 10566523

IUPAC(6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCC(C)=CCCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C20H35NO/c1-15(2)8-7-9-16(3)21-13-11-17-19(4,5)18(22)10-12-20(17,6)14-21/h8,11,16,18,22H,7,9-10,12-14H2,1-6H3/t16?,18-,20+/m0/s1
InChIKeyWNDKOAFJEWVBCG-WVGSSIFTSA-N
MW305.51 g/mol
LogP4.55
Rot. Bonds4

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

(6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 10566523) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
PubChem CID10566523
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name(6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCC(C)=CCCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C20H35NO/c1-15(2)8-7-9-16(3)21-13-11-17-19(4,5)18(22)10-12-20(17,6)14-21/h8,11,16,18,22H,7,9-10,12-14H2,1-6H3/t16?,18-,20+/m0/s1
InChIKeyWNDKOAFJEWVBCG-WVGSSIFTSA-N
XLogP4.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.55
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-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The IUPAC name of (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (CID 10566523) is (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is CC(C)=CCCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The InChIKey is WNDKOAFJEWVBCG-WVGSSIFTSA-N. The full InChI is InChI=1S/C20H35NO/c1-15(2)8-7-9-16(3)21-13-11-17-19(4,5)18(22)10-12-20(17,6)14-21/h8,11,16,18,22H,7,9-10,12-14H2,1-6H3/t16?,18-,20+/m0/s1.
What are the key properties of (6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
(6S,8aS)-5,5,8a-trimethyl-2-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 305.51 g/mol, XLogP of 4.55, 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-(6-methylhept-5-en-2-yl)-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).