methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate

C23H34O4S — CID 11384230

IUPACmethyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESCOC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C23H34O4S/c1-17(9-7-13-22(24)27-3)19-14-15-20-21(12-8-16-23(19,20)2)28(25,26)18-10-5-4-6-11-18/h4-6,10-11,17,19-21H,7-9,12-16H2,1-3H3/t17-,19-,20+,21-,23-/m0/s1
InChIKeyNQECXHOYTAACLZ-BYGOBXPBSA-N
MW406.59 g/mol
LogP5.02
Rot. Bonds7

About methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate

methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (PubChem CID 11384230) has the molecular formula C23H34O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
PubChem CID11384230
Molecular FormulaC23H34O4S
Molecular Weight406.59 g/mol
Exact Mass406.22
IUPAC Namemethyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESCOC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C23H34O4S/c1-17(9-7-13-22(24)27-3)19-14-15-20-21(12-8-16-23(19,20)2)28(25,26)18-10-5-4-6-11-18/h4-6,10-11,17,19-21H,7-9,12-16H2,1-3H3/t17-,19-,20+,21-,23-/m0/s1
InChIKeyNQECXHOYTAACLZ-BYGOBXPBSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate with MolForge

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Related Compounds

dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
methyl (2S,3aR,7aR)-7a-(benzenesulfonyl)-2,5-dimethyl-7-oxo-1,3,3a,4-tetrahydroindene-2-carboxylate
CID 13943368
(1S,3aR,4R,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 24853992
(1S,3aR,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 101864137
methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate
CID 102238797
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798
methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate
CID 102238803
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate
CID 134886807
methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 134928184
methyl 2-[(3aR,6S,7S)-6-[[(3S,5R)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 134928185
2-O,2-O'-diethyl 4-O-methyl (3aS,4S,5R,7aR)-5-(benzenesulfonyl)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4-tricarboxylate
CID 134947947
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The IUPAC name of methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (CID 11384230) is methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.
What is the SMILES notation for methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The canonical SMILES for methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is COC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C.
What is the InChIKey of methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The InChIKey is NQECXHOYTAACLZ-BYGOBXPBSA-N. The full InChI is InChI=1S/C23H34O4S/c1-17(9-7-13-22(24)27-3)19-14-15-20-21(12-8-16-23(19,20)2)28(25,26)18-10-5-4-6-11-18/h4-6,10-11,17,19-21H,7-9,12-16H2,1-3H3/t17-,19-,20+,21-,23-/m0/s1.
What are the key properties of methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate has a molecular weight of 406.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is sourced from PubChem (CID 11384230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).