(4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one

C15H22O2 — CID 70686503

IUPAC(4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
SMILESC[C@H](CO)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,15-/m1/s1
InChIKeyOVQMVJMSOVOWOD-JRPNMDOOSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds2

About (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one

(4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one (PubChem CID 70686503) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
PubChem CID70686503
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
SMILESC[C@H](CO)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,15-/m1/s1
InChIKeyOVQMVJMSOVOWOD-JRPNMDOOSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The IUPAC name of (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one (CID 70686503) is (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The canonical SMILES for (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one is C[C@H](CO)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The InChIKey is OVQMVJMSOVOWOD-JRPNMDOOSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,15-/m1/s1.
What are the key properties of (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
(4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one is sourced from PubChem (CID 70686503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).