(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one

C31H42O6Si — CID 11027925

IUPAC(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
SMILESC[C@H]1CC(=O)O[C@H]2C[C@@H]([C@@H]3C[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)O[C@H]21
InChIInChI=1S/C31H42O6Si/c1-21-17-28(32)34-27-19-25(35-29(21)27)26-18-22(36-31(5,6)37-26)20-33-38(30(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25-27,29H,17-20H2,1-6H3/t21-,22+,25-,26-,27-,29-/m0/s1
InChIKeyBOVWCLNISMQKKT-DSCOHMENSA-N
MW538.76 g/mol
LogP4.58
Rot. Bonds6

About (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one

(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one (PubChem CID 11027925) has the molecular formula C31H42O6Si and a molecular weight of 538.76 g/mol. Its IUPAC name is (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
PubChem CID11027925
Molecular FormulaC31H42O6Si
Molecular Weight538.76 g/mol
Exact Mass538.28
IUPAC Name(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
SMILESC[C@H]1CC(=O)O[C@H]2C[C@@H]([C@@H]3C[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)O[C@H]21
InChIInChI=1S/C31H42O6Si/c1-21-17-28(32)34-27-19-25(35-29(21)27)26-18-22(36-31(5,6)37-26)20-33-38(30(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25-27,29H,17-20H2,1-6H3/t21-,22+,25-,26-,27-,29-/m0/s1
InChIKeyBOVWCLNISMQKKT-DSCOHMENSA-N
XLogP4.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one with MolForge

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Related Compounds

(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
CID 10603979
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
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CID 60153050
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
CID 101396473
CID 101396473
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 102183390
ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate
CID 132576246
(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione
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2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 134970268
CID 135078813
CID 135078813

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one?
The IUPAC name of (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one (CID 11027925) is (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one.
What is the SMILES notation for (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one?
The canonical SMILES for (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one is C[C@H]1CC(=O)O[C@H]2C[C@@H]([C@@H]3C[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)O[C@H]21.
What is the InChIKey of (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one?
The InChIKey is BOVWCLNISMQKKT-DSCOHMENSA-N. The full InChI is InChI=1S/C31H42O6Si/c1-21-17-28(32)34-27-19-25(35-29(21)27)26-18-22(36-31(5,6)37-26)20-33-38(30(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25-27,29H,17-20H2,1-6H3/t21-,22+,25-,26-,27-,29-/m0/s1.
What are the key properties of (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one?
(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one has a molecular weight of 538.76 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one is sourced from PubChem (CID 11027925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).