2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol

C15H26O — CID 162940312

IUPAC2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol
SMILESC[C@H]1CCCC2=CC[C@@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3/t11-,13+,15+/m0/s1
InChIKeyKEBVXBNFLKYWDP-NJZAAPMLSA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds1

About 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol

2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol (PubChem CID 162940312) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol
PubChem CID162940312
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol
SMILESC[C@H]1CCCC2=CC[C@@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3/t11-,13+,15+/m0/s1
InChIKeyKEBVXBNFLKYWDP-NJZAAPMLSA-N
XLogP3.92
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 ≤ 53.92
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-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol?
The IUPAC name of 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol (CID 162940312) is 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol is C[C@H]1CCCC2=CC[C@@H](C(C)(C)O)C[C@@]21C.
What is the InChIKey of 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol?
The InChIKey is KEBVXBNFLKYWDP-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3/t11-,13+,15+/m0/s1.
What are the key properties of 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol?
2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol has a molecular weight of 222.37 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol is sourced from PubChem (CID 162940312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).