1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone

C34H36F2O6S2 — CID 155721985

IUPAC1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone
SMILESCc1ccc(F)cc1COc1ccc2c(c1)CC[C@H]1C(C(=O)CC3CCS(=O)(=O)CC3)CC[C@@]21S1(c2ccc(F)cc2)OO1
InChIInChI=1S/C34H36F2O6S2/c1-22-2-4-27(36)19-25(22)21-40-28-7-11-31-24(20-28)3-10-32-30(33(37)18-23-13-16-43(38,39)17-14-23)12-15-34(31,32)44(41-42-44)29-8-5-26(35)6-9-29/h2,4-9,11,19-20,23,30,32H,3,10,12-18,21H2,1H3/t30?,32-,34+/m0/s1
InChIKeyJEPMBLNUWNPFAU-CLYYUMCYSA-N
MW642.79 g/mol
LogP7.46
Rot. Bonds8

About 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone

1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone (PubChem CID 155721985) has the molecular formula C34H36F2O6S2 and a molecular weight of 642.79 g/mol. Its IUPAC name is 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone
PubChem CID155721985
Molecular FormulaC34H36F2O6S2
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone
SMILESCc1ccc(F)cc1COc1ccc2c(c1)CC[C@H]1C(C(=O)CC3CCS(=O)(=O)CC3)CC[C@@]21S1(c2ccc(F)cc2)OO1
InChIInChI=1S/C34H36F2O6S2/c1-22-2-4-27(36)19-25(22)21-40-28-7-11-31-24(20-28)3-10-32-30(33(37)18-23-13-16-43(38,39)17-14-23)12-15-34(31,32)44(41-42-44)29-8-5-26(35)6-9-29/h2,4-9,11,19-20,23,30,32H,3,10,12-18,21H2,1H3/t30?,32-,34+/m0/s1
InChIKeyJEPMBLNUWNPFAU-CLYYUMCYSA-N
XLogP7.46
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S,11S,14S,15R,19S)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl]ethanone
CID 145989575
(8R,9S,13S,14S)-13-methyl-3-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 139124957
(8R,9S,13S,14S)-3-((5,5-difluoro-5-(phenylsulfonyl)pentyl)oxy)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
CID 163297796
10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426
(4aS,8aR)-4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 68352168
(4aS,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 68352228
4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 77466081
(8S,9R,11S,13S,14S)-3-cyclopentyloxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 88110234
(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 89910201
(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90969916
(8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91525550
(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 118630165

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone?
The IUPAC name of 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone (CID 155721985) is 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone.
What is the SMILES notation for 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone?
The canonical SMILES for 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone is Cc1ccc(F)cc1COc1ccc2c(c1)CC[C@H]1C(C(=O)CC3CCS(=O)(=O)CC3)CC[C@@]21S1(c2ccc(F)cc2)OO1.
What is the InChIKey of 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone?
The InChIKey is JEPMBLNUWNPFAU-CLYYUMCYSA-N. The full InChI is InChI=1S/C34H36F2O6S2/c1-22-2-4-27(36)19-25(22)21-40-28-7-11-31-24(20-28)3-10-32-30(33(37)18-23-13-16-43(38,39)17-14-23)12-15-34(31,32)44(41-42-44)29-8-5-26(35)6-9-29/h2,4-9,11,19-20,23,30,32H,3,10,12-18,21H2,1H3/t30?,32-,34+/m0/s1.
What are the key properties of 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone?
1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone has a molecular weight of 642.79 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone is sourced from PubChem (CID 155721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).