methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C26H50O7Si2 — CID 24879813

IUPACmethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C[C@H](O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O7Si2/c1-13-18(27)21-23(32-34(9,10)25(2,3)4)24(33-35(11,12)26(5,6)7)22-19(31-21)15-14-17(30-22)16-20(28)29-8/h13,17-19,21-24,27H,1,14-16H2,2-12H3/t17-,18+,19+,21+,22+,23-,24+/m1/s1
InChIKeyVYPSEPGAMPHKJM-SEPJHCTASA-N
MW530.85 g/mol
LogP5.19
Rot. Bonds8

About methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 24879813) has the molecular formula C26H50O7Si2 and a molecular weight of 530.85 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID24879813
Molecular FormulaC26H50O7Si2
Molecular Weight530.85 g/mol
Exact Mass530.31
IUPAC Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C[C@H](O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O7Si2/c1-13-18(27)21-23(32-34(9,10)25(2,3)4)24(33-35(11,12)26(5,6)7)22-19(31-21)15-14-17(30-22)16-20(28)29-8/h13,17-19,21-24,27H,1,14-16H2,2-12H3/t17-,18+,19+,21+,22+,23-,24+/m1/s1
InChIKeyVYPSEPGAMPHKJM-SEPJHCTASA-N
XLogP5.19
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 11093935
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 122389542
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
CID 11547584
2-[(2S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
CID 134692437
methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 163445128
methyl 2-[(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 15347120
methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate
CID 158026162
methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
CID 23281224
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
methyl 2-[(1S,2S,6S,7R,9S)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 152875909
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
CID 102427023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 24879813) is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is C=C[C@H](O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is VYPSEPGAMPHKJM-SEPJHCTASA-N. The full InChI is InChI=1S/C26H50O7Si2/c1-13-18(27)21-23(32-34(9,10)25(2,3)4)24(33-35(11,12)26(5,6)7)22-19(31-21)15-14-17(30-22)16-20(28)29-8/h13,17-19,21-24,27H,1,14-16H2,2-12H3/t17-,18+,19+,21+,22+,23-,24+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 530.85 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 24879813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).