[(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate

C25H40O7 — CID 46781322

IUPAC[(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
SMILES[2H]C([2H])([2H])C(CC)(C(=O)O[C@H]1C[C@@H](C)C(O)C2C=C(O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21)C([2H])([2H])[2H]
InChIInChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-18,20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,18?,20+,22-,23?/m1/s1/i4D3,5D3
InChIKeyFFRRSZIQXUZLCT-WQSGLHENSA-N
MW458.62 g/mol
LogP3.52
Rot. Bonds8

About [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate

[(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate (PubChem CID 46781322) has the molecular formula C25H40O7 and a molecular weight of 458.62 g/mol. Its IUPAC name is [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate.

Molecular Properties

Compound Name[(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
PubChem CID46781322
Molecular FormulaC25H40O7
Molecular Weight458.62 g/mol
Exact Mass458.32
IUPAC Name[(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
SMILES[2H]C([2H])([2H])C(CC)(C(=O)O[C@H]1C[C@@H](C)C(O)C2C=C(O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21)C([2H])([2H])[2H]
InChIInChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-18,20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,18?,20+,22-,23?/m1/s1/i4D3,5D3
InChIKeyFFRRSZIQXUZLCT-WQSGLHENSA-N
XLogP3.52
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate?
The IUPAC name of [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate (CID 46781322) is [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate.
What is the SMILES notation for [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate?
The canonical SMILES for [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate is [2H]C([2H])([2H])C(CC)(C(=O)O[C@H]1C[C@@H](C)C(O)C2C=C(O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21)C([2H])([2H])[2H].
What is the InChIKey of [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate?
The InChIKey is FFRRSZIQXUZLCT-WQSGLHENSA-N. The full InChI is InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-18,20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,18?,20+,22-,23?/m1/s1/i4D3,5D3.
What are the key properties of [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate?
[(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate has a molecular weight of 458.62 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8R,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate is sourced from PubChem (CID 46781322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).