[(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane

C27H52O5Si2 — CID 10649437

IUPAC[(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C27H52O5Si2/c1-14-15-17-27(28-9)18-16-21-24(31-27)23(32-34(12,13)26(6,7)8)20(2)22(30-21)19-29-33(10,11)25(3,4)5/h14,21-24H,1-2,15-19H2,3-13H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyDCKDVYFBGRZDJF-XMPCBSOPSA-N
MW512.88 g/mol
LogP7.21
Rot. Bonds9

About [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10649437) has the molecular formula C27H52O5Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID10649437
Molecular FormulaC27H52O5Si2
Molecular Weight512.88 g/mol
Exact Mass512.34
IUPAC Name[(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C27H52O5Si2/c1-14-15-17-27(28-9)18-16-21-24(31-27)23(32-34(12,13)26(6,7)8)20(2)22(30-21)19-29-33(10,11)25(3,4)5/h14,21-24H,1-2,15-19H2,3-13H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyDCKDVYFBGRZDJF-XMPCBSOPSA-N
XLogP7.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[[(1S,3R,8S,10R,13R)-6,6-dimethyl-12-methylidene-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]-dimethylsilane
CID 10904737
[(6S,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 44598795
[(2S,3S,4R,5S,6S,8R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-1,7-dioxaspiro[5.5]undecan-5-yl]oxy-tert-butyl-dimethylsilane
CID 134962518
[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965
[(2S,3S,4R,5S,6R,8S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-1,7-dioxaspiro[5.5]undecan-5-yl]oxy-tert-butyl-dimethylsilane
CID 176426932
[(E,1S)-1-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
CID 58077688
[(E,3S)-3-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-trimethylsilane
CID 58077755
[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane
CID 68952526
[(E,1S)-1-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
CID 89798526
[(1S)-1-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
CID 123232991
[(3S)-3-[(2S,3R,4S,4aS,6S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-trimethylsilane
CID 123290198
[(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
CID 123305781

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane (CID 10649437) is [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane is C=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is DCKDVYFBGRZDJF-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H52O5Si2/c1-14-15-17-27(28-9)18-16-21-24(31-27)23(32-34(12,13)26(6,7)8)20(2)22(30-21)19-29-33(10,11)25(3,4)5/h14,21-24H,1-2,15-19H2,3-13H3/t21-,22-,23-,24-,27-/m1/s1.
What are the key properties of [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 512.88 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,4aR,6R,8aR)-6-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylidene-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10649437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).