(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one

C21H40O4Si — CID 10620074

IUPAC(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C21H40O4Si/c1-14(25-26(8,9)18(2,3)4)16(22)12-17(23)21(24)13-15-10-11-20(21,7)19(15,5)6/h14-16,22,24H,10-13H2,1-9H3/t14-,15-,16-,20-,21+/m1/s1
InChIKeyALCRKZWDVHJBSU-NHQKPONWSA-N
MW384.63 g/mol
LogP4.29
Rot. Bonds6

About (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one

(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one (PubChem CID 10620074) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one.

Molecular Properties

Compound Name(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
PubChem CID10620074
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C21H40O4Si/c1-14(25-26(8,9)18(2,3)4)16(22)12-17(23)21(24)13-15-10-11-20(21,7)19(15,5)6/h14-16,22,24H,10-13H2,1-9H3/t14-,15-,16-,20-,21+/m1/s1
InChIKeyALCRKZWDVHJBSU-NHQKPONWSA-N
XLogP4.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The IUPAC name of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one (CID 10620074) is (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one.
What is the SMILES notation for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The canonical SMILES for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The InChIKey is ALCRKZWDVHJBSU-NHQKPONWSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-14(25-26(8,9)18(2,3)4)16(22)12-17(23)21(24)13-15-10-11-20(21,7)19(15,5)6/h14-16,22,24H,10-13H2,1-9H3/t14-,15-,16-,20-,21+/m1/s1.
What are the key properties of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one has a molecular weight of 384.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one is sourced from PubChem (CID 10620074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).