(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C22H30O4S — CID 22799486

IUPAC(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)O[C@H]1CCCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]21C
InChIInChI=1S/C22H30O4S/c1-21(2,3)26-20-12-8-11-18-17(19(23)13-14-22(18,20)4)15-27(24,25)16-9-6-5-7-10-16/h5-7,9-10,20H,8,11-15H2,1-4H3/t20-,22-/m0/s1
InChIKeyGEYZAOAIULLPGG-UNMCSNQZSA-N
MW390.55 g/mol
LogP4.49
Rot. Bonds4

About (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 22799486) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID22799486
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)O[C@H]1CCCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]21C
InChIInChI=1S/C22H30O4S/c1-21(2,3)26-20-12-8-11-18-17(19(23)13-14-22(18,20)4)15-27(24,25)16-9-6-5-7-10-16/h5-7,9-10,20H,8,11-15H2,1-4H3/t20-,22-/m0/s1
InChIKeyGEYZAOAIULLPGG-UNMCSNQZSA-N
XLogP4.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 22799486) is (4aS,5S)-1-(benzenesulfonylmethyl)-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)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-1-(benzenesulfonylmethyl)-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=C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]21C.
What is the InChIKey of (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is GEYZAOAIULLPGG-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H30O4S/c1-21(2,3)26-20-12-8-11-18-17(19(23)13-14-22(18,20)4)15-27(24,25)16-9-6-5-7-10-16/h5-7,9-10,20H,8,11-15H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 390.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 22799486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).