dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C19H26O6 — CID 10893491

IUPACdimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCCC(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C19H26O6/c1-6-11(2)15-10-19(17(21)23-4,18(22)24-5)16-9-13(25-12(3)20)7-8-14(15)16/h7-8,10-11,13-14,16H,6,9H2,1-5H3/t11?,13-,14+,16+/m0/s1
InChIKeyGQHGRAFIMCXUBI-QYEAHEDKSA-N
MW350.41 g/mol
LogP2.43
Rot. Bonds5

About dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 10893491) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID10893491
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCCC(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C19H26O6/c1-6-11(2)15-10-19(17(21)23-4,18(22)24-5)16-9-13(25-12(3)20)7-8-14(15)16/h7-8,10-11,13-14,16H,6,9H2,1-5H3/t11?,13-,14+,16+/m0/s1
InChIKeyGQHGRAFIMCXUBI-QYEAHEDKSA-N
XLogP2.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 10893491) is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is CCC(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12.
What is the InChIKey of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is GQHGRAFIMCXUBI-QYEAHEDKSA-N. The full InChI is InChI=1S/C19H26O6/c1-6-11(2)15-10-19(17(21)23-4,18(22)24-5)16-9-13(25-12(3)20)7-8-14(15)16/h7-8,10-11,13-14,16H,6,9H2,1-5H3/t11?,13-,14+,16+/m0/s1.
What are the key properties of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 10893491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).