methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

C17H30O6S — CID 95565492

IUPACmethyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](OS(C)(=O)=O)CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H30O6S/c1-16(2,3)22-13-8-7-11-14(15(18)21-5)12(23-24(6,19)20)9-10-17(11,13)4/h11-14H,7-10H2,1-6H3/t11-,12+,13-,14-,17-/m0/s1
InChIKeyCNZCUGBMRKLKDP-WLZFUECHSA-N
MW362.49 g/mol
LogP2.51
Rot. Bonds4

About methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 95565492) has the molecular formula C17H30O6S and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID95565492
Molecular FormulaC17H30O6S
Molecular Weight362.49 g/mol
Exact Mass362.18
IUPAC Namemethyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](OS(C)(=O)=O)CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H30O6S/c1-16(2,3)22-13-8-7-11-14(15(18)21-5)12(23-24(6,19)20)9-10-17(11,13)4/h11-14H,7-10H2,1-6H3/t11-,12+,13-,14-,17-/m0/s1
InChIKeyCNZCUGBMRKLKDP-WLZFUECHSA-N
XLogP2.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 95565492) is methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is COC(=O)[C@@H]1[C@H](OS(C)(=O)=O)CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is CNZCUGBMRKLKDP-WLZFUECHSA-N. The full InChI is InChI=1S/C17H30O6S/c1-16(2,3)22-13-8-7-11-14(15(18)21-5)12(23-24(6,19)20)9-10-17(11,13)4/h11-14H,7-10H2,1-6H3/t11-,12+,13-,14-,17-/m0/s1.
What are the key properties of methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 362.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 95565492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).