(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C24H27NO5 — CID 56609441

IUPAC(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILES[C-]#[N+]C[C@@H](OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(2)29-22-21(27-16-18-12-8-5-9-13-18)20(28-23(22)30-24)19(14-25-3)26-15-17-10-6-4-7-11-17/h4-13,19-23H,14-16H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyXINIPQGEXDWSKJ-XNBWIAOKSA-N
MW409.48 g/mol
LogP3.95
Rot. Bonds8

About (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 56609441) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID56609441
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILES[C-]#[N+]C[C@@H](OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(2)29-22-21(27-16-18-12-8-5-9-13-18)20(28-23(22)30-24)19(14-25-3)26-15-17-10-6-4-7-11-17/h4-13,19-23H,14-16H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyXINIPQGEXDWSKJ-XNBWIAOKSA-N
XLogP3.95
TPSA50.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 56609441) is (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is [C-]#[N+]C[C@@H](OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is XINIPQGEXDWSKJ-XNBWIAOKSA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(2)29-22-21(27-16-18-12-8-5-9-13-18)20(28-23(22)30-24)19(14-25-3)26-15-17-10-6-4-7-11-17/h4-13,19-23H,14-16H2,1-2H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 409.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 56609441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).