(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol

C15H26O — CID 101006297

IUPAC(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
SMILESCC1=CCC[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-14,16H,5,7-9H2,1-4H3/t12-,13-,14+,15-/m1/s1
InChIKeyAYZYZJOUAKBQDF-APIJFGDWSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

About (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol

(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol (PubChem CID 101006297) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
PubChem CID101006297
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
SMILESCC1=CCC[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-14,16H,5,7-9H2,1-4H3/t12-,13-,14+,15-/m1/s1
InChIKeyAYZYZJOUAKBQDF-APIJFGDWSA-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 (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol (CID 101006297) is (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol is CC1=CCC[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol?
The InChIKey is AYZYZJOUAKBQDF-APIJFGDWSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-14,16H,5,7-9H2,1-4H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol?
(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-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 (1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 101006297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).