dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate

C19H26O6 — CID 162960665

IUPACdimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(C(=O)OC)=C[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C19H26O6/c1-6-11(2)16(20)25-14-8-7-13-9-12(17(21)23-4)10-19(13,3)15(14)18(22)24-5/h6,10,13-15H,7-9H2,1-5H3/b11-6-/t13-,14+,15-,19+/m1/s1
InChIKeyGTQAUWWSOKGAGH-REPNLMGLSA-N
MW350.41 g/mol
LogP2.57
Rot. Bonds4

About dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate

dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate (PubChem CID 162960665) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate
PubChem CID162960665
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namedimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(C(=O)OC)=C[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C19H26O6/c1-6-11(2)16(20)25-14-8-7-13-9-12(17(21)23-4)10-19(13,3)15(14)18(22)24-5/h6,10,13-15H,7-9H2,1-5H3/b11-6-/t13-,14+,15-,19+/m1/s1
InChIKeyGTQAUWWSOKGAGH-REPNLMGLSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate (CID 162960665) is dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate is C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(C(=O)OC)=C[C@]2(C)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate?
The InChIKey is GTQAUWWSOKGAGH-REPNLMGLSA-N. The full InChI is InChI=1S/C19H26O6/c1-6-11(2)16(20)25-14-8-7-13-9-12(17(21)23-4)10-19(13,3)15(14)18(22)24-5/h6,10,13-15H,7-9H2,1-5H3/b11-6-/t13-,14+,15-,19+/m1/s1.
What are the key properties of dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate?
dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate is sourced from PubChem (CID 162960665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).