(3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C31H56O14 — CID 10941332

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

(3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 10941332) has the molecular formula C31H56O14 and a molecular weight of 652.77 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

• Compound Name: (3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
• PubChem CID: 10941332
• Molecular Formula: C31H56O14
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.37
• IUPAC Name: (3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
• SMILES: COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COC(C)(C)OC)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)(C)OC)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C31H56O14/c1-27(2,34-13)36-15-17-20-22(43-30(7,8)41-20)24(44-28(3,4)35-14)26(38-17)39-19(18-16-37-29(5,6)40-18)21-23(25(32-11)33-12)45-31(9,10)42-21/h17-26H,15-16H2,1-14H3/t17-,18-,19-,20+,21+,22+,23-,24-,26+/m1/s1
• InChIKey: HDKDYQKHXKKINV-FQQKXGEHSA-N
• XLogP: 3.07
• TPSA: 129.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?

The IUPAC name of (3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 10941332) is (3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

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

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

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

The InChIKey is HDKDYQKHXKKINV-FQQKXGEHSA-N. The full InChI is InChI=1S/C31H56O14/c1-27(2,34-13)36-15-17-20-22(43-30(7,8)41-20)24(44-28(3,4)35-14)26(38-17)39-19(18-16-37-29(5,6)40-18)21-23(25(32-11)33-12)45-31(9,10)42-21/h17-26H,15-16H2,1-14H3/t17-,18-,19-,20+,21+,22+,23-,24-,26+/m1/s1.

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

(3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 652.77 g/mol, XLogP of 3.07, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 10941332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).