(3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one

C15H20O2 — CID 70666011

IUPAC(3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one
SMILESCOC1=CC2=CC=C([C@H](C)C(C)=O)CC2CC1
InChIInChI=1S/C15H20O2/c1-10(11(2)16)12-4-5-14-9-15(17-3)7-6-13(14)8-12/h4-5,9-10,13H,6-8H2,1-3H3/t10-,13?/m1/s1
InChIKeyNJCMWCJQSLHJMU-VUUHIHSGSA-N
MW232.32 g/mol
LogP3.41
Rot. Bonds3

About (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one

(3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one (PubChem CID 70666011) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one
PubChem CID70666011
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one
SMILESCOC1=CC2=CC=C([C@H](C)C(C)=O)CC2CC1
InChIInChI=1S/C15H20O2/c1-10(11(2)16)12-4-5-14-9-15(17-3)7-6-13(14)8-12/h4-5,9-10,13H,6-8H2,1-3H3/t10-,13?/m1/s1
InChIKeyNJCMWCJQSLHJMU-VUUHIHSGSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one?
The IUPAC name of (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one (CID 70666011) is (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one?
The canonical SMILES for (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one is COC1=CC2=CC=C([C@H](C)C(C)=O)CC2CC1.
What is the InChIKey of (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one?
The InChIKey is NJCMWCJQSLHJMU-VUUHIHSGSA-N. The full InChI is InChI=1S/C15H20O2/c1-10(11(2)16)12-4-5-14-9-15(17-3)7-6-13(14)8-12/h4-5,9-10,13H,6-8H2,1-3H3/t10-,13?/m1/s1.
What are the key properties of (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one?
(3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-1,7,8,8a-tetrahydronaphthalen-2-yl)butan-2-one is sourced from PubChem (CID 70666011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).