2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol

C16H21N3O5 — CID 134833530

IUPAC2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)OC2C(OCc3ccccc3)[C@@H](C(CO)N=[N+]=[N-])O[C@@H]2O1
InChIInChI=1S/C16H21N3O5/c1-16(2)23-14-13(21-9-10-6-4-3-5-7-10)12(22-15(14)24-16)11(8-20)18-19-17/h3-7,11-15,20H,8-9H2,1-2H3/t11?,12-,13?,14?,15-/m1/s1
InChIKeyHTVVKNCTLYWMBQ-POTWKZLCSA-N
MW335.36 g/mol
LogP2.12
Rot. Bonds6

About 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol

2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (PubChem CID 134833530) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.

Molecular Properties

Compound Name2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
PubChem CID134833530
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)OC2C(OCc3ccccc3)[C@@H](C(CO)N=[N+]=[N-])O[C@@H]2O1
InChIInChI=1S/C16H21N3O5/c1-16(2)23-14-13(21-9-10-6-4-3-5-7-10)12(22-15(14)24-16)11(8-20)18-19-17/h3-7,11-15,20H,8-9H2,1-2H3/t11?,12-,13?,14?,15-/m1/s1
InChIKeyHTVVKNCTLYWMBQ-POTWKZLCSA-N
XLogP2.12
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol 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 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The IUPAC name of 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (CID 134833530) is 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.
What is the SMILES notation for 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The canonical SMILES for 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is CC1(C)OC2C(OCc3ccccc3)[C@@H](C(CO)N=[N+]=[N-])O[C@@H]2O1.
What is the InChIKey of 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The InChIKey is HTVVKNCTLYWMBQ-POTWKZLCSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-16(2)23-14-13(21-9-10-6-4-3-5-7-10)12(22-15(14)24-16)11(8-20)18-19-17/h3-7,11-15,20H,8-9H2,1-2H3/t11?,12-,13?,14?,15-/m1/s1.
What are the key properties of 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol has a molecular weight of 335.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is sourced from PubChem (CID 134833530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).