(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane

C49H100O9Si3 — CID 161037756

IUPAC(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane
SMILESC.CCC[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/3C16H32O3Si.CH4/c3*1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6;/h3*11-14H,9-10H2,1-8H3;1H4/t2*11-,12+,13-,14+;11-,12-,13+,14-;/m111./s1
InChIKeyUAMAWSBUJGDTCX-GBGIKFRTSA-N
MW917.59 g/mol
LogP13.76
Rot. Bonds12

About (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane

(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane (PubChem CID 161037756) has the molecular formula C49H100O9Si3 and a molecular weight of 917.59 g/mol. Its IUPAC name is (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane.

Molecular Properties

Compound Name(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane
PubChem CID161037756
Molecular FormulaC49H100O9Si3
Molecular Weight917.59 g/mol
Exact Mass916.67
IUPAC Name(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane
SMILESC.CCC[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/3C16H32O3Si.CH4/c3*1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6;/h3*11-14H,9-10H2,1-8H3;1H4/t2*11-,12+,13-,14+;11-,12-,13+,14-;/m111./s1
InChIKeyUAMAWSBUJGDTCX-GBGIKFRTSA-N
XLogP13.76
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.59
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
CID 11419366
(1S,5S,7R,9S,10S,11S,15S,17R,19S,20S)-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-9,19-bis[tri(propan-2-yl)silyloxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 11847237
4-[Tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
CID 14847008
4-[Tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 20084767
(3S,4S,6R)-tetrahydro-3-hexyl-4-[(t-butyldimethylsilyl)oxy-]6-undecyl-2H-pyran-2-one
CID 22847451
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 57147049
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
CID 57788668
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
CID 70989429

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane?
The IUPAC name of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane (CID 161037756) is (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane.
What is the SMILES notation for (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane?
The canonical SMILES for (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane is C.CCC[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane?
The InChIKey is UAMAWSBUJGDTCX-GBGIKFRTSA-N. The full InChI is InChI=1S/3C16H32O3Si.CH4/c3*1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6;/h3*11-14H,9-10H2,1-8H3;1H4/t2*11-,12+,13-,14+;11-,12-,13+,14-;/m111./s1.
What are the key properties of (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane?
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane has a molecular weight of 917.59 g/mol, XLogP of 13.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);methane is sourced from PubChem (CID 161037756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).