2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid

C19H30O8 — CID 134918245

About 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid

2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid (PubChem CID 134918245) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
• PubChem CID: 134918245
• Molecular Formula: C19H30O8
• Molecular Weight: 386.44 g/mol
• Exact Mass: 386.19
• IUPAC Name: 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
• SMILES: CC(C)/C=C/[C@@]1(OCC(=O)O)[C@@H](C2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C19H30O8/c1-11(2)7-8-19(23-10-13(20)21)14(12-9-22-17(3,4)25-12)24-16-15(19)26-18(5,6)27-16/h7-8,11-12,14-16H,9-10H2,1-6H3,(H,20,21)/b8-7+/t12?,14-,15+,16-,19-/m1/s1
• InChIKey: NMEWMRZZYWYAJT-GSDOJGFWSA-N
• XLogP: 2.07
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.44
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?

The IUPAC name of 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid (CID 134918245) is 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid is CC(C)/C=C/[C@@]1(OCC(=O)O)[C@@H](C2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?

The InChIKey is NMEWMRZZYWYAJT-GSDOJGFWSA-N. The full InChI is InChI=1S/C19H30O8/c1-11(2)7-8-19(23-10-13(20)21)14(12-9-22-17(3,4)25-12)24-16-15(19)26-18(5,6)27-16/h7-8,11-12,14-16H,9-10H2,1-6H3,(H,20,21)/b8-7+/t12?,14-,15+,16-,19-/m1/s1.

What are the key properties of 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?

2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid has a molecular weight of 386.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid is sourced from PubChem (CID 134918245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).