[(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C28H44N2O4 — CID 155789862

About [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 155789862) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

• Compound Name: [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
• PubChem CID: 155789862
• Molecular Formula: C28H44N2O4
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.33
• IUPAC Name: [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H](CO)[C@@H]([C@@]4(C)Cc5cn[nH]c5C[C@@H]4CO)CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C28H44N2O4/c1-16-5-8-28(33-15-16)17(2)25-24(34-28)10-22-20(14-32)21(6-7-26(22,25)3)27(4)11-18-12-29-30-23(18)9-19(27)13-31/h12,16-17,19-22,24-25,31-32H,5-11,13-15H2,1-4H3,(H,29,30)/t16-,17+,19-,20-,21+,22+,24+,25+,26+,27+,28-/m1/s1
• InChIKey: PRDWUKUFSFXFFC-WJWDWWTOSA-N
• XLogP: 3.96
• TPSA: 87.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?

The IUPAC name of [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 155789862) is [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

What is the SMILES notation for [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?

The canonical SMILES for [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H](CO)[C@@H]([C@@]4(C)Cc5cn[nH]c5C[C@@H]4CO)CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?

The InChIKey is PRDWUKUFSFXFFC-WJWDWWTOSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-16-5-8-28(33-15-16)17(2)25-24(34-28)10-22-20(14-32)21(6-7-26(22,25)3)27(4)11-18-12-29-30-23(18)9-19(27)13-31/h12,16-17,19-22,24-25,31-32H,5-11,13-15H2,1-4H3,(H,29,30)/t16-,17+,19-,20-,21+,22+,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?

[(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 472.67 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 155789862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).