[(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate

C33H58O5 — CID 89435948

About [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 89435948) has the molecular formula C33H58O5 and a molecular weight of 534.82 g/mol. Its IUPAC name is [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 89435948
• Molecular Formula: C33H58O5
• Molecular Weight: 534.82 g/mol
• Exact Mass: 534.43
• IUPAC Name: [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC[C@@H]1[C@]2(CC[C@]3(C)C4C(C)C[C@H]([C@H](OC(C)=O)C(C)(C)O)O[C@@H]4[C@H](O)[C@@]13C)C[C@]2(CCC(C)C)C(C)C
• InChI: InChI=1S/C33H58O5/c1-12-24-31(11)27(35)26-25(21(6)17-23(38-26)28(29(8,9)36)37-22(7)34)30(31,10)15-16-33(24)18-32(33,20(4)5)14-13-19(2)3/h19-21,23-28,35-36H,12-18H2,1-11H3/t21?,23-,24+,25?,26+,27+,28+,30-,31-,32-,33+/m1/s1
• InChIKey: IAJSSALXDIKFBA-FBFYCSMZSA-N
• XLogP: 6.77
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.82
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate (CID 89435948) is [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate is CC[C@@H]1[C@]2(CC[C@]3(C)C4C(C)C[C@H]([C@H](OC(C)=O)C(C)(C)O)O[C@@H]4[C@H](O)[C@@]13C)C[C@]2(CCC(C)C)C(C)C.

What is the InChIKey of [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is IAJSSALXDIKFBA-FBFYCSMZSA-N. The full InChI is InChI=1S/C33H58O5/c1-12-24-31(11)27(35)26-25(21(6)17-23(38-26)28(29(8,9)36)37-22(7)34)30(31,10)15-16-33(24)18-32(33,20(4)5)14-13-19(2)3/h19-21,23-28,35-36H,12-18H2,1-11H3/t21?,23-,24+,25?,26+,27+,28+,30-,31-,32-,33+/m1/s1.

What are the key properties of [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?

[(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 534.82 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1'R,2R,4R,4bR,7S,8R,8aS,9R,9aS)-8-ethyl-9-hydroxy-4,4b,8a-trimethyl-1'-(3-methylbutyl)-1'-propan-2-ylspiro[3,4,4a,5,6,8,9,9a-octahydro-2H-indeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 89435948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).