(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

C43H54O8SSi — CID 135038424

IUPAC(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESCOCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)[C@@](O)(CSc2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H54O8SSi/c1-41(2,3)53(34-19-13-9-14-20-34,35-21-15-10-16-22-35)49-28-36-37(48-30-45-6)38-39(51-42(4,5)50-38)40(47-27-31-23-25-32(46-7)26-24-31)43(36,44)29-52-33-17-11-8-12-18-33/h8-26,36-40,44H,27-30H2,1-7H3/t36-,37+,38-,39-,40-,43+/m0/s1
InChIKeyUUJFSIVQHSUGMI-XRQYZBNCSA-N
MW759.05 g/mol
LogP6.82
Rot. Bonds15

About (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (PubChem CID 135038424) has the molecular formula C43H54O8SSi and a molecular weight of 759.05 g/mol. Its IUPAC name is (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
PubChem CID135038424
Molecular FormulaC43H54O8SSi
Molecular Weight759.05 g/mol
Exact Mass758.33
IUPAC Name(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESCOCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)[C@@](O)(CSc2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H54O8SSi/c1-41(2,3)53(34-19-13-9-14-20-34,35-21-15-10-16-22-35)49-28-36-37(48-30-45-6)38-39(51-42(4,5)50-38)40(47-27-31-23-25-32(46-7)26-24-31)43(36,44)29-52-33-17-11-8-12-18-33/h8-26,36-40,44H,27-30H2,1-7H3/t36-,37+,38-,39-,40-,43+/m0/s1
InChIKeyUUJFSIVQHSUGMI-XRQYZBNCSA-N
XLogP6.82
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-2,2,5-trimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 140673781
(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
CID 102112676
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 102489458
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
CID 11051036
[(3aS,6R,7R,7aR)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methoxy-tert-butyl-diphenylsilane
CID 11261102
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
(3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidine-2,5-dione
CID 102282449

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The IUPAC name of (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (CID 135038424) is (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is COCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)[C@@](O)(CSc2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The InChIKey is UUJFSIVQHSUGMI-XRQYZBNCSA-N. The full InChI is InChI=1S/C43H54O8SSi/c1-41(2,3)53(34-19-13-9-14-20-34,35-21-15-10-16-22-35)49-28-36-37(48-30-45-6)38-39(51-42(4,5)50-38)40(47-27-31-23-25-32(46-7)26-24-31)43(36,44)29-52-33-17-11-8-12-18-33/h8-26,36-40,44H,27-30H2,1-7H3/t36-,37+,38-,39-,40-,43+/m0/s1.
What are the key properties of (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol has a molecular weight of 759.05 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is sourced from PubChem (CID 135038424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).