[2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide

C30H28NO5- — CID 135712955

About [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide

[2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide (PubChem CID 135712955) has the molecular formula C30H28NO5- and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide.

Molecular Properties

• Compound Name: [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide
• PubChem CID: 135712955
• Molecular Formula: C30H28NO5-
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.20
• IUPAC Name: [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide
• SMILES: CC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(C(=C=[N-])C=O)[C@@H]2O1
• InChI: InChI=1S/C30H28NO5/c1-29(2)35-27-25(34-26(28(27)36-29)21(18-31)19-32)20-33-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-28H,20H2,1-2H3/q-1/t25-,26?,27-,28+/m1/s1
• InChIKey: DABYUIJZDAWUFG-UBOLQYRXSA-N
• XLogP: 4.65
• TPSA: 76.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide?

The IUPAC name of [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide (CID 135712955) is [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide.

What is the SMILES notation for [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide?

The canonical SMILES for [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide is CC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(C(=C=[N-])C=O)[C@@H]2O1.

What is the InChIKey of [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide?

The InChIKey is DABYUIJZDAWUFG-UBOLQYRXSA-N. The full InChI is InChI=1S/C30H28NO5/c1-29(2)35-27-25(34-26(28(27)36-29)21(18-31)19-32)20-33-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-28H,20H2,1-2H3/q-1/t25-,26?,27-,28+/m1/s1.

What are the key properties of [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide?

[2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide has a molecular weight of 482.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide is sourced from PubChem (CID 135712955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).