[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C26H37NO9 — CID 163073134

About [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 163073134) has the molecular formula C26H37NO9 and a molecular weight of 507.58 g/mol. Its IUPAC name is [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 163073134
• Molecular Formula: C26H37NO9
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.25
• IUPAC Name: [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C26H37NO9/c1-15(2)12-17(27-24(29)30-13-16-10-8-7-9-11-16)22(28)32-20-19(18-14-31-25(3,4)34-18)33-23-21(20)35-26(5,6)36-23/h7-11,15,17-21,23H,12-14H2,1-6H3,(H,27,29)/t17-,18+,19+,20-,21-,23+/m0/s1
• InChIKey: YNIFGNHTUBRHLX-YYGBOFOUSA-N
• XLogP: 3.27
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 163073134) is [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O[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 [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is YNIFGNHTUBRHLX-YYGBOFOUSA-N. The full InChI is InChI=1S/C26H37NO9/c1-15(2)12-17(27-24(29)30-13-16-10-8-7-9-11-16)22(28)32-20-19(18-14-31-25(3,4)34-18)33-23-21(20)35-26(5,6)36-23/h7-11,15,17-21,23H,12-14H2,1-6H3,(H,27,29)/t17-,18+,19+,20-,21-,23+/m0/s1.

What are the key properties of [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?

[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 507.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 163073134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).