(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C40H45NO5 — CID 15384305

IUPAC(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC=CC[C@H](OCOC)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C40H45NO5/c1-5-18-35(43-29-42-4)36-38-37(45-39(2,3)46-38)34(41(36)27-30-19-10-6-11-20-30)28-44-40(31-21-12-7-13-22-31,32-23-14-8-15-24-32)33-25-16-9-17-26-33/h5-17,19-26,34-38H,1,18,27-29H2,2-4H3/t34-,35+,36-,37-,38+/m1/s1
InChIKeySATMHPWIDJNRIL-GSPXPSQGSA-N
MW619.80 g/mol
LogP7.33
Rot. Bonds14

About (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 15384305) has the molecular formula C40H45NO5 and a molecular weight of 619.80 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID15384305
Molecular FormulaC40H45NO5
Molecular Weight619.80 g/mol
Exact Mass619.33
IUPAC Name(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC=CC[C@H](OCOC)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C40H45NO5/c1-5-18-35(43-29-42-4)36-38-37(45-39(2,3)46-38)34(41(36)27-30-19-10-6-11-20-30)28-44-40(31-21-12-7-13-22-31,32-23-14-8-15-24-32)33-25-16-9-17-26-33/h5-17,19-26,34-38H,1,18,27-29H2,2-4H3/t34-,35+,36-,37-,38+/m1/s1
InChIKeySATMHPWIDJNRIL-GSPXPSQGSA-N
XLogP7.33
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 15384305) is (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is C=CC[C@H](OCOC)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is SATMHPWIDJNRIL-GSPXPSQGSA-N. The full InChI is InChI=1S/C40H45NO5/c1-5-18-35(43-29-42-4)36-38-37(45-39(2,3)46-38)34(41(36)27-30-19-10-6-11-20-30)28-44-40(31-21-12-7-13-22-31,32-23-14-8-15-24-32)33-25-16-9-17-26-33/h5-17,19-26,34-38H,1,18,27-29H2,2-4H3/t34-,35+,36-,37-,38+/m1/s1.
What are the key properties of (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 619.80 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 15384305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).