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

C16H21N3O5 — CID 11439067

IUPAC(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)CN=[N+]=[N-])[C@H](OCc3ccccc3)[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(20)8-18-19-17/h3-7,11-15,20H,8-9H2,1-2H3/t11-,12+,13-,14+,15+/m0/s1
InChIKeyLDHOFPZVXGYGHR-XPABHHOTSA-N
MW335.36 g/mol
LogP2.12
Rot. Bonds6

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

(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (PubChem CID 11439067) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
PubChem CID11439067
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)CN=[N+]=[N-])[C@H](OCc3ccccc3)[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(20)8-18-19-17/h3-7,11-15,20H,8-9H2,1-2H3/t11-,12+,13-,14+,15+/m0/s1
InChIKeyLDHOFPZVXGYGHR-XPABHHOTSA-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 (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol with MolForge

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Launch Full Analysis

Related Compounds

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3,5-O-benzylidene-1,2-O-isopropylideneglucofuranose
CID 194601
3-O-Benzyl-1,2-O-(1-methylethylidene)-alpha-D-xylofuranose
CID 10989607
beta-D-Ribofuranoside, phenylmethyl 2,3-O-(1-methylethylidene)-
CID 10989608
Agn-PC-00efma
CID 4190357
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol
CID 102116130
(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11057919
1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 22308822
CID 10662721
CID 10662721
3-O-Benzyl-1,2-O-isopropylidene-alpha-D-glucofuranose
CID 11088188
4-(Hydroxymethyl)-1,2-o-isopropylidene-3-o-benzyl-beta-L-threo-pentoFuranose
CID 11098934

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (CID 11439067) is (1S)-1-[(3aR,5R,6S,6aR)-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 (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The canonical SMILES for (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is CC1(C)O[C@H]2O[C@H]([C@@H](O)CN=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The InChIKey is LDHOFPZVXGYGHR-XPABHHOTSA-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(20)8-18-19-17/h3-7,11-15,20H,8-9H2,1-2H3/t11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
(1S)-1-[(3aR,5R,6S,6aR)-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 (1S)-1-[(3aR,5R,6S,6aR)-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 11439067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).