1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone

C14H22O — CID 11805884

IUPAC1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@@]2(C)CC=C(C)CC[C@H]12
InChIInChI=1S/C14H22O/c1-10-4-5-13-12(11(2)15)7-9-14(13,3)8-6-10/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyNTTHZFWZFMNEMX-MGPQQGTHSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds1

About 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone

1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone (PubChem CID 11805884) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
PubChem CID11805884
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@@]2(C)CC=C(C)CC[C@H]12
InChIInChI=1S/C14H22O/c1-10-4-5-13-12(11(2)15)7-9-14(13,3)8-6-10/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyNTTHZFWZFMNEMX-MGPQQGTHSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone (CID 11805884) is 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone is CC(=O)[C@H]1CC[C@@]2(C)CC=C(C)CC[C@H]12.
What is the InChIKey of 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone?
The InChIKey is NTTHZFWZFMNEMX-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H22O/c1-10-4-5-13-12(11(2)15)7-9-14(13,3)8-6-10/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone?
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone has a molecular weight of 206.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone is sourced from PubChem (CID 11805884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).