(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C16H20O4S — CID 102058086

IUPAC(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESO=C1CC[C@H](S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@@]12O
InChIInChI=1S/C16H20O4S/c17-15-10-9-14(13-8-4-5-11-16(13,15)18)21(19,20)12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11H2/t13-,14+,16+/m1/s1
InChIKeyOPKVYCKNECHPFX-YCPHGPKFSA-N
MW308.40 g/mol
LogP2.11
Rot. Bonds2

About (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 102058086) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID102058086
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESO=C1CC[C@H](S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@@]12O
InChIInChI=1S/C16H20O4S/c17-15-10-9-14(13-8-4-5-11-16(13,15)18)21(19,20)12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11H2/t13-,14+,16+/m1/s1
InChIKeyOPKVYCKNECHPFX-YCPHGPKFSA-N
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8a-Hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 12678729
(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
CID 102466204
2-(Benzenesulfonyl)-1-cyclohexyl-2-hydroxyethanone
CID 134935869
Nmgnwgphcarkjz-inphssgzsa-
CID 50936974
cis-(3S,4S)-4-[2-(benzenesulfonyl)-1-hydroxyethyl]-3-[(3E)-hexa-3,5-dienyl]cyclohexan-1-one
CID 9998756
(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one
CID 12037359
1-(Benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydronaphthalen-2(1H)-one
CID 13115504
(4aR,8aS)-4a-(benzenesulfonyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 44474195
(4R,4aR,8aR)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 102058085
(4aR,8R,8aR)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol
CID 102058089
(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol
CID 102058090
(4aS,8R,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol
CID 102058091

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 102058086) is (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is O=C1CC[C@H](S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@@]12O.
What is the InChIKey of (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is OPKVYCKNECHPFX-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H20O4S/c17-15-10-9-14(13-8-4-5-11-16(13,15)18)21(19,20)12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11H2/t13-,14+,16+/m1/s1.
What are the key properties of (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 102058086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).