(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one

C12H18O2 — CID 97303660

IUPAC(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one
SMILESCCOC1=CC(=O)[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H18O2/c1-2-14-10-7-9-5-3-4-6-11(9)12(13)8-10/h8-9,11H,2-7H2,1H3/t9-,11-/m0/s1
InChIKeyRULNUQJXOKMTOG-ONGXEEELSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds2

About (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one

(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one (PubChem CID 97303660) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one
PubChem CID97303660
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one
SMILESCCOC1=CC(=O)[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H18O2/c1-2-14-10-7-9-5-3-4-6-11(9)12(13)8-10/h8-9,11H,2-7H2,1H3/t9-,11-/m0/s1
InChIKeyRULNUQJXOKMTOG-ONGXEEELSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one?
The IUPAC name of (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one (CID 97303660) is (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one?
The canonical SMILES for (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one is CCOC1=CC(=O)[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one?
The InChIKey is RULNUQJXOKMTOG-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-14-10-7-9-5-3-4-6-11(9)12(13)8-10/h8-9,11H,2-7H2,1H3/t9-,11-/m0/s1.
What are the key properties of (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one?
(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one is sourced from PubChem (CID 97303660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).