[(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

C30H44O13 — CID 101152772

About [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

[(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate (PubChem CID 101152772) has the molecular formula C30H44O13 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
• PubChem CID: 101152772
• Molecular Formula: C30H44O13
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.28
• IUPAC Name: [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
• SMILES: COC(OC)[C@@H]1OC(C)(C)O[C@H]1C(O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C30H44O13/c1-28(2)36-15-18(39-28)20(23-24(27(33-7)34-8)43-30(5,6)42-23)38-26-19(31)22-21(40-29(3,4)41-22)17(37-26)14-35-25(32)16-12-10-9-11-13-16/h9-13,17-24,26-27,31H,14-15H2,1-8H3/t17-,18-,19-,20?,21+,22-,23+,24-,26+/m1/s1
• InChIKey: ZHUKMZJNRAWGMI-WSEXXRBZSA-N
• XLogP: 2.12
• TPSA: 138.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

The IUPAC name of [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate (CID 101152772) is [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate.

What is the SMILES notation for [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

The canonical SMILES for [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate is COC(OC)[C@@H]1OC(C)(C)O[C@H]1C(O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@H]1COC(C)(C)O1.

What is the InChIKey of [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

The InChIKey is ZHUKMZJNRAWGMI-WSEXXRBZSA-N. The full InChI is InChI=1S/C30H44O13/c1-28(2)36-15-18(39-28)20(23-24(27(33-7)34-8)43-30(5,6)42-23)38-26-19(31)22-21(40-29(3,4)41-22)17(37-26)14-35-25(32)16-12-10-9-11-13-16/h9-13,17-24,26-27,31H,14-15H2,1-8H3/t17-,18-,19-,20?,21+,22-,23+,24-,26+/m1/s1.

What are the key properties of [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?

[(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate has a molecular weight of 612.67 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate is sourced from PubChem (CID 101152772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).