(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C51H84O21 — CID 139070258

About (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 139070258) has the molecular formula C51H84O21 and a molecular weight of 1033.21 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

• Compound Name: (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• PubChem CID: 139070258
• Molecular Formula: C51H84O21
• Molecular Weight: 1033.21 g/mol
• Exact Mass: 1032.55
• IUPAC Name: (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• SMILES: CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
• InChI: InChI=1S/3C17H28O7/c3*1-5-16(6-2)20-9-10(22-16)11(18)12-13-14(15(19)21-12)24-17(7-3,8-4)23-13/h3*10-14,18H,5-9H2,1-4H3/t3*10-,11+,12-,13-,14-/m111/s1
• InChIKey: HMROUXUMVCKTSO-VGHOVRHTSA-N
• XLogP: 4.51
• TPSA: 250.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.21
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The IUPAC name of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 139070258) is (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

What is the SMILES notation for (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The canonical SMILES for (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.

What is the InChIKey of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The InChIKey is HMROUXUMVCKTSO-VGHOVRHTSA-N. The full InChI is InChI=1S/3C17H28O7/c3*1-5-16(6-2)20-9-10(22-16)11(18)12-13-14(15(19)21-12)24-17(7-3,8-4)23-13/h3*10-14,18H,5-9H2,1-4H3/t3*10-,11+,12-,13-,14-/m111/s1.

What are the key properties of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 1033.21 g/mol, XLogP of 4.51, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 139070258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).