[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C25H42O7 — CID 22844941

About [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 22844941) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 22844941
• Molecular Formula: C25H42O7
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.29
• IUPAC Name: [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](CO)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
• InChI: InChI=1S/C25H42O7/c1-5-25(3,4)24(30)32-20-10-15(13-26)23(29)19-8-6-14(2)18(22(19)20)9-7-17-11-16(27)12-21(28)31-17/h14-20,22-23,26-27,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,22+,23-/m0/s1
• InChIKey: NPNPQGNIZMVXOT-OQZFKKCVSA-N
• XLogP: 2.83
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 22844941) is [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](CO)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.

What is the InChIKey of [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is NPNPQGNIZMVXOT-OQZFKKCVSA-N. The full InChI is InChI=1S/C25H42O7/c1-5-25(3,4)24(30)32-20-10-15(13-26)23(29)19-8-6-14(2)18(22(19)20)9-7-17-11-16(27)12-21(28)31-17/h14-20,22-23,26-27,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,22+,23-/m0/s1.

What are the key properties of [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 454.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 22844941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).