(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one

C28H36O5S3 — CID 134982160

IUPAC(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one
SMILESC=C[C@H](OCc1ccc(OC)cc1)C(C)(C)C(=O)C([C@H](C)C1SCCCS1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H36O5S3/c1-6-24(33-19-21-13-15-22(32-5)16-14-21)28(3,4)26(29)25(20(2)27-34-17-10-18-35-27)36(30,31)23-11-8-7-9-12-23/h6-9,11-16,20,24-25,27H,1,10,17-19H2,2-5H3/t20-,24-,25?/m0/s1
InChIKeyHGVOROFPNGMOOA-RRDJUMLSSA-N
MW548.79 g/mol
LogP6.04
Rot. Bonds12

About (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one

(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one (PubChem CID 134982160) has the molecular formula C28H36O5S3 and a molecular weight of 548.79 g/mol. Its IUPAC name is (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one.

Molecular Properties

Compound Name(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one
PubChem CID134982160
Molecular FormulaC28H36O5S3
Molecular Weight548.79 g/mol
Exact Mass548.17
IUPAC Name(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one
SMILESC=C[C@H](OCc1ccc(OC)cc1)C(C)(C)C(=O)C([C@H](C)C1SCCCS1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H36O5S3/c1-6-24(33-19-21-13-15-22(32-5)16-14-21)28(3,4)26(29)25(20(2)27-34-17-10-18-35-27)36(30,31)23-11-8-7-9-12-23/h6-9,11-16,20,24-25,27H,1,10,17-19H2,2-5H3/t20-,24-,25?/m0/s1
InChIKeyHGVOROFPNGMOOA-RRDJUMLSSA-N
XLogP6.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol
CID 14240503
1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol
CID 10869554
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074785
2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
CID 10688546
3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene
CID 66573502
(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol
CID 102177081
3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570
[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
CID 86628872
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol
CID 10579446
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one?
The IUPAC name of (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one (CID 134982160) is (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one.
What is the SMILES notation for (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one?
The canonical SMILES for (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one is C=C[C@H](OCc1ccc(OC)cc1)C(C)(C)C(=O)C([C@H](C)C1SCCCS1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one?
The InChIKey is HGVOROFPNGMOOA-RRDJUMLSSA-N. The full InChI is InChI=1S/C28H36O5S3/c1-6-24(33-19-21-13-15-22(32-5)16-14-21)28(3,4)26(29)25(20(2)27-34-17-10-18-35-27)36(30,31)23-11-8-7-9-12-23/h6-9,11-16,20,24-25,27H,1,10,17-19H2,2-5H3/t20-,24-,25?/m0/s1.
What are the key properties of (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one?
(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one has a molecular weight of 548.79 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one is sourced from PubChem (CID 134982160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).