(1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol

C15H26O — CID 71133315

IUPAC(1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
SMILESCC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2O)C(C)C[C@@H]1C
InChIInChI=1S/C15H26O/c1-5-12-10(3)8-11(4)13-6-9(2)7-14(16)15(12)13/h6,9-12,14-16H,5,7-8H2,1-4H3/t9-,10-,11?,12-,14-,15+/m0/s1
InChIKeyPGRMVWZPUKPPKK-VJHNJTTISA-N
MW222.37 g/mol
LogP3.63
Rot. Bonds1

About (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol

(1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol (PubChem CID 71133315) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
PubChem CID71133315
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
SMILESCC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2O)C(C)C[C@@H]1C
InChIInChI=1S/C15H26O/c1-5-12-10(3)8-11(4)13-6-9(2)7-14(16)15(12)13/h6,9-12,14-16H,5,7-8H2,1-4H3/t9-,10-,11?,12-,14-,15+/m0/s1
InChIKeyPGRMVWZPUKPPKK-VJHNJTTISA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol (CID 71133315) is (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol is CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2O)C(C)C[C@@H]1C.
What is the InChIKey of (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol?
The InChIKey is PGRMVWZPUKPPKK-VJHNJTTISA-N. The full InChI is InChI=1S/C15H26O/c1-5-12-10(3)8-11(4)13-6-9(2)7-14(16)15(12)13/h6,9-12,14-16H,5,7-8H2,1-4H3/t9-,10-,11?,12-,14-,15+/m0/s1.
What are the key properties of (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol?
(1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol has a molecular weight of 222.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S,8aR)-8-ethyl-3,5,7-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 71133315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).