(4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 15601439

IUPAC(4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]([C@](C)(O)CO)C[C@]21C
InChIInChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1
InChIKeyDJPISZPEZJGKKI-WAZAZEMKSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds2

About (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 15601439) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID15601439
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]([C@](C)(O)CO)C[C@]21C
InChIInChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1
InChIKeyDJPISZPEZJGKKI-WAZAZEMKSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 15601439) is (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@@H]1CC(=O)C=C2CC[C@@H]([C@](C)(O)CO)C[C@]21C.
What is the InChIKey of (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is DJPISZPEZJGKKI-WAZAZEMKSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1.
What are the key properties of (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 15601439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).