[(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol

C26H40O2 — CID 175775220

IUPAC[(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESC=C1CCC2[C@@H](C(C)CC[C@@]2(C)CO)[C@H]1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H40O2/c1-18-7-12-23-24(19(2)13-15-26(23,6)17-27)22(18)14-16-28-21-10-8-20(9-11-21)25(3,4)5/h8-11,19,22-24,27H,1,7,12-17H2,2-6H3/t19?,22-,23?,24-,26-/m0/s1
InChIKeyAEACXOBDKKBZNS-BQSGJEBHSA-N
MW384.60 g/mol
LogP6.38
Rot. Bonds5

About [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 175775220) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID175775220
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name[(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESC=C1CCC2[C@@H](C(C)CC[C@@]2(C)CO)[C@H]1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H40O2/c1-18-7-12-23-24(19(2)13-15-26(23,6)17-27)22(18)14-16-28-21-10-8-20(9-11-21)25(3,4)5/h8-11,19,22-24,27H,1,7,12-17H2,2-6H3/t19?,22-,23?,24-,26-/m0/s1
InChIKeyAEACXOBDKKBZNS-BQSGJEBHSA-N
XLogP6.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol with MolForge

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Related Compounds

2-[2-(4-tert-butylphenoxy)ethyl]cyclopentan-1-ol
CID 79564198
1-(aminomethyl)-2-[2-(4-tert-butylphenoxy)ethyl]cyclopentan-1-ol
CID 79587994
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454
2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974527
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
5-(4-tert-butylphenoxy)-2-methyl-2-(methylamino)pentan-1-ol
CID 64802679
4,4-bis[4-(2-hydroxyethoxy)phenyl]-2-methylidenepentanoic acid
CID 19746566
2-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
CID 62479956
3-(4-tert-butylphenoxy)-2-(cyclopropylamino)-2-methylpropan-1-ol
CID 64802269
2-(4-tert-butylphenoxy)-N-(cyclohexylmethyl)ethanamine
CID 60664263
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 175775220) is [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol is C=C1CCC2[C@@H](C(C)CC[C@@]2(C)CO)[C@H]1CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is AEACXOBDKKBZNS-BQSGJEBHSA-N. The full InChI is InChI=1S/C26H40O2/c1-18-7-12-23-24(19(2)13-15-26(23,6)17-27)22(18)14-16-28-21-10-8-20(9-11-21)25(3,4)5/h8-11,19,22-24,27H,1,7,12-17H2,2-6H3/t19?,22-,23?,24-,26-/m0/s1.
What are the key properties of [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 384.60 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,5R)-5-[2-(4-tert-butylphenoxy)ethyl]-1,4-dimethyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 175775220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).