(4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O2 — CID 6543862

IUPAC(4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C15H24O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyXBPYAATXTZMPBV-ZFWWWQNUSA-N
MW236.35 g/mol
LogP3.65
Rot. Bonds1

About (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 6543862) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID6543862
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C15H24O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyXBPYAATXTZMPBV-ZFWWWQNUSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 6543862) is (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is XBPYAATXTZMPBV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 6543862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).