(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol

C25H48O3Si — CID 53259436

IUPAC(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol
SMILESC[C@H](CCC[C@@](C)(O)[C@@H]1CO1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C25H48O3Si/c1-18(11-9-16-25(6,26)22-17-27-22)19-13-14-20-21(12-10-15-24(19,20)5)28-29(7,8)23(2,3)4/h18-22,26H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,24-,25-/m1/s1
InChIKeyMLTHKYPLBPSLLF-VWPFLCOJSA-N
MW424.74 g/mol
LogP6.55
Rot. Bonds8

About (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol

(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol (PubChem CID 53259436) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol.

Molecular Properties

Compound Name(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol
PubChem CID53259436
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Name(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol
SMILESC[C@H](CCC[C@@](C)(O)[C@@H]1CO1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C25H48O3Si/c1-18(11-9-16-25(6,26)22-17-27-22)19-13-14-20-21(12-10-15-24(19,20)5)28-29(7,8)23(2,3)4/h18-22,26H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,24-,25-/m1/s1
InChIKeyMLTHKYPLBPSLLF-VWPFLCOJSA-N
XLogP6.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol?
The IUPAC name of (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol (CID 53259436) is (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol.
What is the SMILES notation for (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol?
The canonical SMILES for (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol is C[C@H](CCC[C@@](C)(O)[C@@H]1CO1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol?
The InChIKey is MLTHKYPLBPSLLF-VWPFLCOJSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-18(11-9-16-25(6,26)22-17-27-22)19-13-14-20-21(12-10-15-24(19,20)5)28-29(7,8)23(2,3)4/h18-22,26H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,24-,25-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol?
(2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol has a molecular weight of 424.74 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[(2S)-oxiran-2-yl]heptan-2-ol is sourced from PubChem (CID 53259436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).