(1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one

C31H52O5 — CID 156582998

About (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one

(1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one (PubChem CID 156582998) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one.

Molecular Properties

• Compound Name: (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one
• PubChem CID: 156582998
• Molecular Formula: C31H52O5
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.38
• IUPAC Name: (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one
• SMILES: COC(C)(C)[C@@H]1CC[C@H]([C@H]2CC[C@@]3(C)C(=O)[C@]4(CC[C@]23C)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@@]24C)[C@H]1O
• InChI: InChI=1S/C31H52O5/c1-26(2)21-17-23(33)31(29(21,6)14-12-22(26)32)16-15-28(5)19(11-13-30(28,7)25(31)35)18-9-10-20(24(18)34)27(3,4)36-8/h18-24,32-34H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23+,24-,28-,29+,30+,31+/m1/s1
• InChIKey: WCZXFAITVITLJN-PKKSWYAWSA-N
• XLogP: 5.14
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one?

The IUPAC name of (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one (CID 156582998) is (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one.

What is the SMILES notation for (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one?

The canonical SMILES for (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one is COC(C)(C)[C@@H]1CC[C@H]([C@H]2CC[C@@]3(C)C(=O)[C@]4(CC[C@]23C)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@@]24C)[C@H]1O.

What is the InChIKey of (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one?

The InChIKey is WCZXFAITVITLJN-PKKSWYAWSA-N. The full InChI is InChI=1S/C31H52O5/c1-26(2)21-17-23(33)31(29(21,6)14-12-22(26)32)16-15-28(5)19(11-13-30(28,7)25(31)35)18-9-10-20(24(18)34)27(3,4)36-8/h18-24,32-34H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23+,24-,28-,29+,30+,31+/m1/s1.

What are the key properties of (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one?

(1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one has a molecular weight of 504.75 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2S,3S,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-1'-[(1R,2R,3R)-2-hydroxy-3-(2-methoxypropan-2-yl)cyclopentyl]-3a,3'a,7,7,7'a-pentamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one is sourced from PubChem (CID 156582998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).