(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

C12H16O — CID 11084414

IUPAC(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESC[C@H]1CC=CC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C12H16O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h3,5,8-9H,4,6-7H2,1-2H3/t9-,12+/m0/s1
InChIKeyJJAXFFQAVKIBRO-JOYOIKCWSA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds

About (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 11084414) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID11084414
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESC[C@H]1CC=CC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C12H16O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h3,5,8-9H,4,6-7H2,1-2H3/t9-,12+/m0/s1
InChIKeyJJAXFFQAVKIBRO-JOYOIKCWSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 11084414) is (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is C[C@H]1CC=CC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is JJAXFFQAVKIBRO-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h3,5,8-9H,4,6-7H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
(4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11084414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).