dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate

C33H38O14 — CID 101367448

About dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate

dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 101367448) has the molecular formula C33H38O14 and a molecular weight of 658.65 g/mol. Its IUPAC name is dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
• PubChem CID: 101367448
• Molecular Formula: C33H38O14
• Molecular Weight: 658.65 g/mol
• Exact Mass: 658.23
• IUPAC Name: dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
• SMILES: COC(=O)C1(C(=O)OC)Cc2cc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2C1
• InChI: InChI=1S/C33H38O14/c1-17(34)42-15-29-27(44-19(3)36)9-7-25(46-29)21-11-22-13-33(31(38)40-5,32(39)41-6)14-24(22)23(12-21)26-8-10-28(45-20(4)37)30(47-26)16-43-18(2)35/h7-12,25-30H,13-16H2,1-6H3/t25-,26-,27-,28-,29+,30+/m0/s1
• InChIKey: FDZUBYYLROLGKX-XZSFGIKTSA-N
• XLogP: 2.10
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate?

The IUPAC name of dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate (CID 101367448) is dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate.

What is the SMILES notation for dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate?

The canonical SMILES for dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc([C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2C1.

What is the InChIKey of dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate?

The InChIKey is FDZUBYYLROLGKX-XZSFGIKTSA-N. The full InChI is InChI=1S/C33H38O14/c1-17(34)42-15-29-27(44-19(3)36)9-7-25(46-29)21-11-22-13-33(31(38)40-5,32(39)41-6)14-24(22)23(12-21)26-8-10-28(45-20(4)37)30(47-26)16-43-18(2)35/h7-12,25-30H,13-16H2,1-6H3/t25-,26-,27-,28-,29+,30+/m0/s1.

What are the key properties of dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate?

dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 658.65 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4,6-bis[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 101367448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).