2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol

C15H26O — CID 11020497

IUPAC2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol
SMILESCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)(C)O
InChIInChI=1S/C15H26O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyQNNGQKOUWYCKEY-ZOBORPQBSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

About 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol

2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol (PubChem CID 11020497) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol
PubChem CID11020497
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol
SMILESCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)(C)O
InChIInChI=1S/C15H26O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyQNNGQKOUWYCKEY-ZOBORPQBSA-N
XLogP3.78
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 ≤ 53.78
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 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol (CID 11020497) is 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol is CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)(C)O.
What is the InChIKey of 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol?
The InChIKey is QNNGQKOUWYCKEY-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H26O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol?
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol is sourced from PubChem (CID 11020497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).