(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol

C39H45NO6 — CID 15384306

About (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol

(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol (PubChem CID 15384306) has the molecular formula C39H45NO6 and a molecular weight of 623.79 g/mol. Its IUPAC name is (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
• PubChem CID: 15384306
• Molecular Formula: C39H45NO6
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.32
• IUPAC Name: (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
• SMILES: COCO[C@@H](CCO)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C39H45NO6/c1-38(2)45-36-33(40(26-29-16-8-4-9-17-29)35(37(36)46-38)34(24-25-41)43-28-42-3)27-44-39(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,33-37,41H,24-28H2,1-3H3/t33-,34+,35-,36-,37+/m1/s1
• InChIKey: HJHCMKNPHXTBAA-ORIAJCIFSA-N
• XLogP: 6.14
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol?

The IUPAC name of (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol (CID 15384306) is (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol.

What is the SMILES notation for (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol?

The canonical SMILES for (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol is COCO[C@@H](CCO)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol?

The InChIKey is HJHCMKNPHXTBAA-ORIAJCIFSA-N. The full InChI is InChI=1S/C39H45NO6/c1-38(2)45-36-33(40(26-29-16-8-4-9-17-29)35(37(36)46-38)34(24-25-41)43-28-42-3)27-44-39(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,33-37,41H,24-28H2,1-3H3/t33-,34+,35-,36-,37+/m1/s1.

What are the key properties of (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol?

(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol has a molecular weight of 623.79 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol is sourced from PubChem (CID 15384306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).