(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one

C20H38O5Si — CID 158336389

IUPAC(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(C)=O
InChIInChI=1S/C20H38O5Si/c1-13(10-14(2)21)18-16(22-9)11-15-17(24-18)12-23-26(25-15,19(3,4)5)20(6,7)8/h13,15-18H,10-12H2,1-9H3/t13-,15+,16-,17?,18-/m0/s1
InChIKeyGQQBTPFWNNTGHT-YHWGYMEOSA-N
MW386.61 g/mol
LogP4.23
Rot. Bonds4

About (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one

(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one (PubChem CID 158336389) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one
PubChem CID158336389
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(C)=O
InChIInChI=1S/C20H38O5Si/c1-13(10-14(2)21)18-16(22-9)11-15-17(24-18)12-23-26(25-15,19(3,4)5)20(6,7)8/h13,15-18H,10-12H2,1-9H3/t13-,15+,16-,17?,18-/m0/s1
InChIKeyGQQBTPFWNNTGHT-YHWGYMEOSA-N
XLogP4.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S,4R,5R,6R)-4,5-bis(trimethylsilyloxy)-6-[[(2S,3S)-3-[(2S,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-3-yl]-1-trimethylsilyloxypropan-2-one
CID 88405287
(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
CID 140857071
(2S)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 149542423
(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid
CID 158001175
(1S,3R,8R,10S,14S)-6,6-ditert-butyl-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-one
CID 158777005
(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride
CID 158949848
2-[(1S,3R,8R,10S,12S,13R,14R)-6,6-ditert-butyl-13,14-dimethyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 159911411
2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 160905324
(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
CID 161278313
(3S)-3-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
CID 161968206
3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
CID 173778383
(1S,3R,7R,9S,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-13-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-one
CID 173783904

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one?
The IUPAC name of (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one (CID 158336389) is (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one.
What is the SMILES notation for (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one?
The canonical SMILES for (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one is CO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(C)=O.
What is the InChIKey of (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one?
The InChIKey is GQQBTPFWNNTGHT-YHWGYMEOSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-13(10-14(2)21)18-16(22-9)11-15-17(24-18)12-23-26(25-15,19(3,4)5)20(6,7)8/h13,15-18H,10-12H2,1-9H3/t13-,15+,16-,17?,18-/m0/s1.
What are the key properties of (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one?
(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one has a molecular weight of 386.61 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one is sourced from PubChem (CID 158336389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).