(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one

C26H48O5Si — CID 134870489

IUPAC(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]([C@H](O)[C@@H](C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C26H48O5Si/c1-16-15-17(2)25(29)30-23(16)19(4)21(27)18(3)22(28)24(20-13-11-10-12-14-20)31-32(8,9)26(5,6)7/h16-21,23-24,27H,10-15H2,1-9H3/t16-,17+,18+,19-,21+,23-,24-/m0/s1
InChIKeyPEOFVFMBTWEMFP-XHNINQBVSA-N
MW468.75 g/mol
LogP5.75
Rot. Bonds8

About (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one (PubChem CID 134870489) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one
PubChem CID134870489
Molecular FormulaC26H48O5Si
Molecular Weight468.75 g/mol
Exact Mass468.33
IUPAC Name(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]([C@H](O)[C@@H](C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C26H48O5Si/c1-16-15-17(2)25(29)30-23(16)19(4)21(27)18(3)22(28)24(20-13-11-10-12-14-20)31-32(8,9)26(5,6)7/h16-21,23-24,27H,10-15H2,1-9H3/t16-,17+,18+,19-,21+,23-,24-/m0/s1
InChIKeyPEOFVFMBTWEMFP-XHNINQBVSA-N
XLogP5.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one (CID 134870489) is (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one is C[C@@H]([C@H](O)[C@@H](C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one?
The InChIKey is PEOFVFMBTWEMFP-XHNINQBVSA-N. The full InChI is InChI=1S/C26H48O5Si/c1-16-15-17(2)25(29)30-23(16)19(4)21(27)18(3)22(28)24(20-13-11-10-12-14-20)31-32(8,9)26(5,6)7/h16-21,23-24,27H,10-15H2,1-9H3/t16-,17+,18+,19-,21+,23-,24-/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one has a molecular weight of 468.75 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 134870489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).