(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol

C12H23NO — CID 10774309

IUPAC(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)CNCC[C@@H]12
InChIInChI=1S/C12H23NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h9-10,13-14H,4-8H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyOKAIDYAWCKNIPV-JBLDHEPKSA-N
MW197.32 g/mol
LogP1.78
Rot. Bonds

About (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol

(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol (PubChem CID 10774309) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol
PubChem CID10774309
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)CNCC[C@@H]12
InChIInChI=1S/C12H23NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h9-10,13-14H,4-8H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyOKAIDYAWCKNIPV-JBLDHEPKSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol?
The IUPAC name of (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol (CID 10774309) is (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol.
What is the SMILES notation for (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol?
The canonical SMILES for (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol is CC1(C)[C@@H](O)CC[C@]2(C)CNCC[C@@H]12.
What is the InChIKey of (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol?
The InChIKey is OKAIDYAWCKNIPV-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h9-10,13-14H,4-8H2,1-3H3/t9-,10-,12+/m0/s1.
What are the key properties of (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol?
(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol has a molecular weight of 197.32 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol is sourced from PubChem (CID 10774309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).