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

C24H30O8S — CID 134947947

IUPAC2-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
SMILESC=C1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(=O)OC)[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]12
InChIInChI=1S/C24H30O8S/c1-5-31-22(26)24(23(27)32-6-2)13-17-15(3)12-19(20(18(17)14-24)21(25)30-4)33(28,29)16-10-8-7-9-11-16/h7-11,17-20H,3,5-6,12-14H2,1-2,4H3/t17-,18-,19+,20+/m0/s1
InChIKeyVDPYFGHVLLIIEX-VNTMZGSJSA-N
MW478.56 g/mol
LogP2.72
Rot. Bonds7

About 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

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 (PubChem CID 134947947) has the molecular formula C24H30O8S and a molecular weight of 478.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID134947947
Molecular FormulaC24H30O8S
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name2-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
SMILESC=C1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(=O)OC)[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]12
InChIInChI=1S/C24H30O8S/c1-5-31-22(26)24(23(27)32-6-2)13-17-15(3)12-19(20(18(17)14-24)21(25)30-4)33(28,29)16-10-8-7-9-11-16/h7-11,17-20H,3,5-6,12-14H2,1-2,4H3/t17-,18-,19+,20+/m0/s1
InChIKeyVDPYFGHVLLIIEX-VNTMZGSJSA-N
XLogP2.72
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
CID 134840809
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
trans-diethyl (2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 100013079
cis-diethyl (2S,3R)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 100013081
cis-diethyl (2R,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 100013086
trans-diethyl (2R,3R)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 100013087
trans-diethyl (2S,3S)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 100013117
cis-diethyl (2R,3S)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 100013121

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(=O)OC)[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is VDPYFGHVLLIIEX-VNTMZGSJSA-N. The full InChI is InChI=1S/C24H30O8S/c1-5-31-22(26)24(23(27)32-6-2)13-17-15(3)12-19(20(18(17)14-24)21(25)30-4)33(28,29)16-10-8-7-9-11-16/h7-11,17-20H,3,5-6,12-14H2,1-2,4H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134947947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).