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

C21H30O4S — CID 100974764

IUPACethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C21H30O4S/c1-4-25-20(22)15(2)17-12-13-18-19(11-8-14-21(17,18)3)26(23,24)16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,4,8,11-14H2,1-3H3/t15-,17-,18+,19-,21-/m0/s1
InChIKeyKIXZRCSIBZTVNC-CBHOWOPOSA-N
MW378.53 g/mol
LogP4.24
Rot. Bonds5

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

ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate (PubChem CID 100974764) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
PubChem CID100974764
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Nameethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C21H30O4S/c1-4-25-20(22)15(2)17-12-13-18-19(11-8-14-21(17,18)3)26(23,24)16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,4,8,11-14H2,1-3H3/t15-,17-,18+,19-,21-/m0/s1
InChIKeyKIXZRCSIBZTVNC-CBHOWOPOSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
Ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate
CID 12544063
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate
CID 102238797
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
Ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
CID 134916415
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate (CID 100974764) is ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate is CCOC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C.
What is the InChIKey of ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate?
The InChIKey is KIXZRCSIBZTVNC-CBHOWOPOSA-N. The full InChI is InChI=1S/C21H30O4S/c1-4-25-20(22)15(2)17-12-13-18-19(11-8-14-21(17,18)3)26(23,24)16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,4,8,11-14H2,1-3H3/t15-,17-,18+,19-,21-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate?
ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate has a molecular weight of 378.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate is sourced from PubChem (CID 100974764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).