(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C17H20O3S — CID 11347264

IUPAC(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC[C@]12C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@@H]1CCCC2
InChIInChI=1S/C17H20O3S/c1-17-10-6-5-7-13(17)11-15(18)16(12-17)21(19,20)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3/t13-,17-/m0/s1
InChIKeyKFTQMPQUTIIHJX-GUYCJALGSA-N
MW304.41 g/mol
LogP3.51
Rot. Bonds2

About (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 11347264) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID11347264
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC[C@]12C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@@H]1CCCC2
InChIInChI=1S/C17H20O3S/c1-17-10-6-5-7-13(17)11-15(18)16(12-17)21(19,20)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3/t13-,17-/m0/s1
InChIKeyKFTQMPQUTIIHJX-GUYCJALGSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one with MolForge

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Related Compounds

(1R,7S,9R)-9-(benzenesulfonyl)bicyclo[5.2.0]nonan-1-ol
CID 10934846
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CID 11323859
1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
CID 102030045
(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 10906649
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
benzenesulfonylbenzene;ethane;methanol
CID 123145310
(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene
CID 15758915
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150
[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]sulfonylbenzene
CID 101227457
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
8,11-bis(benzenesulfonyl)tricyclo[4.3.3.01,6]dodeca-7,11-diene
CID 15741680
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CID 58376409

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 11347264) is (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is C[C@]12C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@@H]1CCCC2.
What is the InChIKey of (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is KFTQMPQUTIIHJX-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20O3S/c1-17-10-6-5-7-13(17)11-15(18)16(12-17)21(19,20)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3/t13-,17-/m0/s1.
What are the key properties of (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 304.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 11347264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).