methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C20H28O9 — CID 102265153

About methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 102265153) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
• PubChem CID: 102265153
• Molecular Formula: C20H28O9
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.17
• IUPAC Name: methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
• SMILES: COC(=O)C1=C[C@H]2O[C@H]2C[C@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1
• InChI: InChI=1S/C20H28O9/c1-19(2)23-8-13(27-19)14-15(16-18(26-14)29-20(3,4)28-16)25-10-7-12-11(24-12)6-9(10)17(21)22-5/h6,10-16,18H,7-8H2,1-5H3/t10-,11-,12+,13+,14-,15+,16-,18-/m1/s1
• InChIKey: QVSJIBJDTDRNJO-NYTRXAONSA-N
• XLogP: 1.04
• TPSA: 94.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

The IUPAC name of methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 102265153) is methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

What is the SMILES notation for methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

The canonical SMILES for methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@H]2O[C@H]2C[C@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1.

What is the InChIKey of methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

The InChIKey is QVSJIBJDTDRNJO-NYTRXAONSA-N. The full InChI is InChI=1S/C20H28O9/c1-19(2)23-8-13(27-19)14-15(16-18(26-14)29-20(3,4)28-16)25-10-7-12-11(24-12)6-9(10)17(21)22-5/h6,10-16,18H,7-8H2,1-5H3/t10-,11-,12+,13+,14-,15+,16-,18-/m1/s1.

What are the key properties of methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 102265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).