dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C21H28O6 — CID 10883332

IUPACdimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCCC/C=C(\C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C21H28O6/c1-6-7-8-13(2)17-12-21(19(23)25-4,20(24)26-5)18-11-15(27-14(3)22)9-10-16(17)18/h8-10,12,15-16,18H,6-7,11H2,1-5H3/b13-8+/t15-,16+,18+/m0/s1
InChIKeyRLMDXPOSFJDGJN-UAEMHXMSSA-N
MW376.45 g/mol
LogP3.13
Rot. Bonds6

About dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 10883332) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID10883332
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCCC/C=C(\C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C21H28O6/c1-6-7-8-13(2)17-12-21(19(23)25-4,20(24)26-5)18-11-15(27-14(3)22)9-10-16(17)18/h8-10,12,15-16,18H,6-7,11H2,1-5H3/b13-8+/t15-,16+,18+/m0/s1
InChIKeyRLMDXPOSFJDGJN-UAEMHXMSSA-N
XLogP3.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.13
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'}

Analyze dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 10883332) is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is CCC/C=C(\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-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is RLMDXPOSFJDGJN-UAEMHXMSSA-N. The full InChI is InChI=1S/C21H28O6/c1-6-7-8-13(2)17-12-21(19(23)25-4,20(24)26-5)18-11-15(27-14(3)22)9-10-16(17)18/h8-10,12,15-16,18H,6-7,11H2,1-5H3/b13-8+/t15-,16+,18+/m0/s1.
What are the key properties of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.13, 6 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-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 10883332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).