(1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol

C35H49N3O10 — CID 11498434

About (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol

(1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol (PubChem CID 11498434) has the molecular formula C35H49N3O10 and a molecular weight of 671.79 g/mol. Its IUPAC name is (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol.

Molecular Properties

• Compound Name: (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol
• PubChem CID: 11498434
• Molecular Formula: C35H49N3O10
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.34
• IUPAC Name: (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol
• SMILES: C=CCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]3OC4(C[C@H]5CC[C@]4(C)C5(C)C)O[C@H]3[C@H]2O)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCC=C
• InChI: InChI=1S/C35H49N3O10/c1-6-15-42-19-22-27(43-16-7-2)28(44-18-20-11-9-8-10-12-20)23(37-38-36)32(45-22)46-29-24(39)25(40)30-31(26(29)41)48-35(47-30)17-21-13-14-34(35,5)33(21,3)4/h6-12,21-32,39-41H,1-2,13-19H2,3-5H3/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,34-,35?/m1/s1
• InChIKey: OZUVSGNNUPRTFE-IOWKROTCSA-N
• XLogP: 3.56
• TPSA: 174.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol?

The IUPAC name of (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol (CID 11498434) is (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol.

What is the SMILES notation for (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol?

The canonical SMILES for (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol is C=CCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]3OC4(C[C@H]5CC[C@]4(C)C5(C)C)O[C@H]3[C@H]2O)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCC=C.

What is the InChIKey of (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol?

The InChIKey is OZUVSGNNUPRTFE-IOWKROTCSA-N. The full InChI is InChI=1S/C35H49N3O10/c1-6-15-42-19-22-27(43-16-7-2)28(44-18-20-11-9-8-10-12-20)23(37-38-36)32(45-22)46-29-24(39)25(40)30-31(26(29)41)48-35(47-30)17-21-13-14-34(35,5)33(21,3)4/h6-12,21-32,39-41H,1-2,13-19H2,3-5H3/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,34-,35?/m1/s1.

What are the key properties of (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol?

(1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol has a molecular weight of 671.79 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol is sourced from PubChem (CID 11498434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).