[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate

C14H20O3 — CID 11009956

IUPAC[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate
SMILESCOC[C@]12C=CCC=C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C14H20O3/c1-11(15)17-13-8-5-7-12-6-3-4-9-14(12,13)10-16-2/h4,6,9,13H,3,5,7-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeySKVRWHBKSMKIMA-UONOGXRCSA-N
MW236.31 g/mol
LogP2.62
Rot. Bonds3

About [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate

[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate (PubChem CID 11009956) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate
PubChem CID11009956
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate
SMILESCOC[C@]12C=CCC=C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C14H20O3/c1-11(15)17-13-8-5-7-12-6-3-4-9-14(12,13)10-16-2/h4,6,9,13H,3,5,7-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeySKVRWHBKSMKIMA-UONOGXRCSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate (CID 11009956) is [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate is COC[C@]12C=CCC=C1CCC[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is SKVRWHBKSMKIMA-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(15)17-13-8-5-7-12-6-3-4-9-14(12,13)10-16-2/h4,6,9,13H,3,5,7-8,10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate?
[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 11009956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).