2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol

C15H26O — CID 162849807

IUPAC2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
SMILESC[C@H]1CCC[C@]2(C)CCC(C(C)(C)O)=C[C@@H]12
InChIInChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1
InChIKeyYAQHBZWQFWXJOL-CORIIIEPSA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds1

About 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol

2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol (PubChem CID 162849807) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
PubChem CID162849807
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
SMILESC[C@H]1CCC[C@]2(C)CCC(C(C)(C)O)=C[C@@H]12
InChIInChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1
InChIKeyYAQHBZWQFWXJOL-CORIIIEPSA-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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Related Compounds

(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
CID 164628195
2-(3-methylcyclohexen-1-yl)propan-2-ol
CID 91748538
(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
CID 44559304
(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 24796744
2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
CID 102033115
1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone
CID 139355282
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
1-(1,2,2,3-tetramethylcyclohexyl)ethane-1,1-diol
CID 142654820
(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol
CID 102519767
(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
CID 69396880
1-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone;1-[(2S,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 161105965

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol?
The IUPAC name of 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol (CID 162849807) is 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol?
The canonical SMILES for 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol is C[C@H]1CCC[C@]2(C)CCC(C(C)(C)O)=C[C@@H]12.
What is the InChIKey of 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol?
The InChIKey is YAQHBZWQFWXJOL-CORIIIEPSA-N. The full InChI is InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1.
What are the key properties of 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol?
2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-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-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol is sourced from PubChem (CID 162849807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).