(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one

C14H22O — CID 68532501

IUPAC(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
SMILESC[C@@H]1CC=C2C(C)(C)CCC[C@@]2(C)C1=O
InChIInChI=1S/C14H22O/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)12(10)15/h7,10H,5-6,8-9H2,1-4H3/t10-,14-/m1/s1
InChIKeyTVQFXTJGPNKYNH-QMTHXVAHSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds

About (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one

(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one (PubChem CID 68532501) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
PubChem CID68532501
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
SMILESC[C@@H]1CC=C2C(C)(C)CCC[C@@]2(C)C1=O
InChIInChI=1S/C14H22O/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)12(10)15/h7,10H,5-6,8-9H2,1-4H3/t10-,14-/m1/s1
InChIKeyTVQFXTJGPNKYNH-QMTHXVAHSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
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 (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one (CID 68532501) is (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one is C[C@@H]1CC=C2C(C)(C)CCC[C@@]2(C)C1=O.
What is the InChIKey of (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one?
The InChIKey is TVQFXTJGPNKYNH-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H22O/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)12(10)15/h7,10H,5-6,8-9H2,1-4H3/t10-,14-/m1/s1.
What are the key properties of (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one?
(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 68532501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).