(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

C26H52O5Si2 — CID 159132034

IUPAC(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C26H52O5Si2/c1-14-15-20(30-32(12,13)24(3,4)5)18(2)23-19(27)16-21-22(29-23)17-28-33(31-21,25(6,7)8)26(9,10)11/h14-15,18-23,27H,16-17H2,1-13H3/b15-14+/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyKHACXCIHFZJZKD-IJGODXFRSA-N
MW500.87 g/mol
LogP6.57
Rot. Bonds5

About (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (PubChem CID 159132034) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
PubChem CID159132034
Molecular FormulaC26H52O5Si2
Molecular Weight500.87 g/mol
Exact Mass500.34
IUPAC Name(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C26H52O5Si2/c1-14-15-20(30-32(12,13)24(3,4)5)18(2)23-19(27)16-21-22(29-23)17-28-33(31-21,25(6,7)8)26(9,10)11/h14-15,18-23,27H,16-17H2,1-13H3/b15-14+/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyKHACXCIHFZJZKD-IJGODXFRSA-N
XLogP6.57
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol with MolForge

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Related Compounds

4-[(2,2-Ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
CID 134864926
[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 135012529
[(2S,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 10884763
[(2R,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 15457492
[(2R,3S,4S,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 60088517
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 60088525
[(2R,3S,4S,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-prop-1-enyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 90771901
[(2S,3S)-3-[(2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 91192829
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]ethanol
CID 91228685
(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 140857084
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 145782109
[(2R,3S,4R,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 145782110

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The IUPAC name of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (CID 159132034) is (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.
What is the SMILES notation for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The canonical SMILES for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The InChIKey is KHACXCIHFZJZKD-IJGODXFRSA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-14-15-20(30-32(12,13)24(3,4)5)18(2)23-19(27)16-21-22(29-23)17-28-33(31-21,25(6,7)8)26(9,10)11/h14-15,18-23,27H,16-17H2,1-13H3/b15-14+/t18-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol has a molecular weight of 500.87 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is sourced from PubChem (CID 159132034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).