(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one

C26H52O6Si2 — CID 132553530

IUPAC(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
SMILESCC[Si](CC)(CC)O[C@H](C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H52O6Si2/c1-13-34(14-2,15-3)31-21(9)16(4)25(32-33(10,11)12)19(7)22(27)17(5)24-18(6)23(28)20(8)26(29)30-24/h16-21,23-25,28H,13-15H2,1-12H3/t16-,17-,18+,19+,20-,21-,23+,24-,25-/m1/s1
InChIKeyDTHCNSFCISRQMF-DPLHBHFDSA-N
MW516.87 g/mol
LogP5.65
Rot. Bonds13

About (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one

(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one (PubChem CID 132553530) has the molecular formula C26H52O6Si2 and a molecular weight of 516.87 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
PubChem CID132553530
Molecular FormulaC26H52O6Si2
Molecular Weight516.87 g/mol
Exact Mass516.33
IUPAC Name(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
SMILESCC[Si](CC)(CC)O[C@H](C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H52O6Si2/c1-13-34(14-2,15-3)31-21(9)16(4)25(32-33(10,11)12)19(7)22(27)17(5)24-18(6)23(28)20(8)26(29)30-24/h16-21,23-25,28H,13-15H2,1-12H3/t16-,17-,18+,19+,20-,21-,23+,24-,25-/m1/s1
InChIKeyDTHCNSFCISRQMF-DPLHBHFDSA-N
XLogP5.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 121904
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CID 10408709
8-Deoxylankolide
CID 9980136
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
CID 154702645
(3R,4S,5R,6S,7S,9R,10S,11S,12R,13R,14R)-14-ethyl-4,6,10,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 9543570
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
14-Ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 4629152
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
CID 154702646
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 9885834
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one (CID 132553530) is (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one is CC[Si](CC)(CC)O[C@H](C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The InChIKey is DTHCNSFCISRQMF-DPLHBHFDSA-N. The full InChI is InChI=1S/C26H52O6Si2/c1-13-34(14-2,15-3)31-21(9)16(4)25(32-33(10,11)12)19(7)22(27)17(5)24-18(6)23(28)20(8)26(29)30-24/h16-21,23-25,28H,13-15H2,1-12H3/t16-,17-,18+,19+,20-,21-,23+,24-,25-/m1/s1.
What are the key properties of (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one has a molecular weight of 516.87 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 132553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).