[(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate

C38H62O7SSi3 — CID 11320191

IUPAC[(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate
SMILESCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C38H62O7SSi3/c1-14-46-37-36(41-30(10)39)35-34(43-48(26(2)3,27(4)5)45-49(44-35,28(6)7)29(8)9)33(42-37)25-40-47(38(11,12)13,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,26-29,33-37H,14,25H2,1-13H3/t33-,34-,35+,36-,37+/m1/s1
InChIKeyPMNGMWJGEAGJSN-MANRWTMFSA-N
MW747.23 g/mol
LogP8.30
Rot. Bonds12

About [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate

[(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate (PubChem CID 11320191) has the molecular formula C38H62O7SSi3 and a molecular weight of 747.23 g/mol. Its IUPAC name is [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate.

Molecular Properties

Compound Name[(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate
PubChem CID11320191
Molecular FormulaC38H62O7SSi3
Molecular Weight747.23 g/mol
Exact Mass746.35
IUPAC Name[(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate
SMILESCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C38H62O7SSi3/c1-14-46-37-36(41-30(10)39)35-34(43-48(26(2)3,27(4)5)45-49(44-35,28(6)7)29(8)9)33(42-37)25-40-47(38(11,12)13,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,26-29,33-37H,14,25H2,1-13H3/t33-,34-,35+,36-,37+/m1/s1
InChIKeyPMNGMWJGEAGJSN-MANRWTMFSA-N
XLogP8.30
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.23
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 101090345
phenyl 2-O-acetyl-3,4-bis-O-(triethylsilyl)-1-thio-beta-l-arabinopyranoside
CID 129755566
TBDMS(-2)[TBDMS(-3)][TBDMS(-6)]Glc4Ac-SPh
CID 134878426
[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate
CID 135013978
allyl(-3)[TBDPS(-6)]Gal2Ac(b)-SEt
CID 20739022
methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
CID 20739083
Methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate
CID 20739086
Methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 21580588
TBDPS(-6)Gal2Ac(b)-SEt
CID 21580589
[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate
CID 58400148
[(3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-6-methylsulfanyloxan-3-yl] acetate
CID 60038020

Frequently Asked Questions

What is the IUPAC name of [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate?
The IUPAC name of [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate (CID 11320191) is [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate.
What is the SMILES notation for [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate?
The canonical SMILES for [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate is CCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate?
The InChIKey is PMNGMWJGEAGJSN-MANRWTMFSA-N. The full InChI is InChI=1S/C38H62O7SSi3/c1-14-46-37-36(41-30(10)39)35-34(43-48(26(2)3,27(4)5)45-49(44-35,28(6)7)29(8)9)33(42-37)25-40-47(38(11,12)13,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,26-29,33-37H,14,25H2,1-13H3/t33-,34-,35+,36-,37+/m1/s1.
What are the key properties of [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate?
[(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate has a molecular weight of 747.23 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,6R,8S,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl] acetate is sourced from PubChem (CID 11320191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).