methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C24H44O7Si — CID 56590302

IUPACmethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESC=CC[C@]1(OC)O[C@H](C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C24H44O7Si/c1-12-13-24(28-9)23(6,7)20(29-17(2)25)15-18(30-24)14-19(16-21(26)27-8)31-32(10,11)22(3,4)5/h12,18-20H,1,13-16H2,2-11H3/t18-,19-,20+,24+/m1/s1
InChIKeyVIMFNWZFCYKJIN-FDGPYGQJSA-N
MW472.70 g/mol
LogP5.00
Rot. Bonds10

About methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 56590302) has the molecular formula C24H44O7Si and a molecular weight of 472.70 g/mol. Its IUPAC name is methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID56590302
Molecular FormulaC24H44O7Si
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Namemethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESC=CC[C@]1(OC)O[C@H](C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C24H44O7Si/c1-12-13-24(28-9)23(6,7)20(29-17(2)25)15-18(30-24)14-19(16-21(26)27-8)31-32(10,11)22(3,4)5/h12,18-20H,1,13-16H2,2-11H3/t18-,19-,20+,24+/m1/s1
InChIKeyVIMFNWZFCYKJIN-FDGPYGQJSA-N
XLogP5.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
methyl 2-[(2R,4S,6S)-6-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11783612
Ethyl 1-allyl-4-(tert-butyldimethylsilyloxy)cyclohexanecarboxylate
CID 58292019
Methyl trans-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-(2-propen-1-yl)cyclohexanecarboxylate
CID 70262609
Methyl 2-[7-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 173836950
methyl 2-[(9R)-7-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 173949198
ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10030476
ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10392869
ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10437567

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 56590302) is methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is C=CC[C@]1(OC)O[C@H](C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C.
What is the InChIKey of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is VIMFNWZFCYKJIN-FDGPYGQJSA-N. The full InChI is InChI=1S/C24H44O7Si/c1-12-13-24(28-9)23(6,7)20(29-17(2)25)15-18(30-24)14-19(16-21(26)27-8)31-32(10,11)22(3,4)5/h12,18-20H,1,13-16H2,2-11H3/t18-,19-,20+,24+/m1/s1.
What are the key properties of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 472.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 56590302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).