6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one

C22H42O6Si — CID 71745593

IUPAC6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCO[C@@H](C[C@H](O)C(C)(C)C1=CC(=O)OC(C)(C)O1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O6Si/c1-15(14-26-29(10,11)20(2,3)4)16(25-9)12-17(23)21(5,6)18-13-19(24)28-22(7,8)27-18/h13,15-17,23H,12,14H2,1-11H3/t15-,16-,17-/m0/s1
InChIKeyBPUYTSMIBFJBPE-ULQDDVLXSA-N
MW430.66 g/mol
LogP4.63
Rot. Bonds9

About 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 71745593) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID71745593
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCO[C@@H](C[C@H](O)C(C)(C)C1=CC(=O)OC(C)(C)O1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O6Si/c1-15(14-26-29(10,11)20(2,3)4)16(25-9)12-17(23)21(5,6)18-13-19(24)28-22(7,8)27-18/h13,15-17,23H,12,14H2,1-11H3/t15-,16-,17-/m0/s1
InChIKeyBPUYTSMIBFJBPE-ULQDDVLXSA-N
XLogP4.63
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

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Related Compounds

methyl (2E)-2-[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-prop-2-enyloxan-4-ylidene]acetate
CID 59012158
3-[(1S,3R)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1,3-bis(triethylsilyloxy)propyl]-2H-furan-5-one
CID 11734161
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 59094710
[(2S,3S,4E,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 59566127
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91095615
[(2S,3S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91212106
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate
CID 10885188
6-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11199485
6-[(2S,3R,4S,5R,6R,7E,10R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-6-methoxy-3,5,8-trimethyldodeca-7,11-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11388114
2,2-dimethyl-6-[(E,2R,3S,4R,5S,6S)-2,4,10-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-3,5,8-trimethyldec-7-enyl]-1,3-dioxin-4-one
CID 16750625
2,2-dimethyl-6-[(E,2R,3S,4R,5S,6R)-2,4,10-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-3,5,8-trimethyldec-7-enyl]-1,3-dioxin-4-one
CID 16750626
ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate
CID 24813298

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one (CID 71745593) is 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one is CO[C@@H](C[C@H](O)C(C)(C)C1=CC(=O)OC(C)(C)O1)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is BPUYTSMIBFJBPE-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-15(14-26-29(10,11)20(2,3)4)16(25-9)12-17(23)21(5,6)18-13-19(24)28-22(7,8)27-18/h13,15-17,23H,12,14H2,1-11H3/t15-,16-,17-/m0/s1.
What are the key properties of 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 430.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methoxy-2,6-dimethylheptan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 71745593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).