methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate

C25H40O7SSi2 — CID 134882978

IUPACmethyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](Sc2ccccc2)C(=O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]12
InChIInChI=1S/C25H40O7SSi2/c1-15(2)34(16(3)4)30-21-20(26)25(33-19-13-11-10-12-14-19)29-23(24(27)28-9)22(21)31-35(32-34,17(5)6)18(7)8/h10-18,21-23,25H,1-9H3/t21-,22+,23+,25-/m1/s1
InChIKeyQIUZCVDNLSJYHU-KNAFXUBQSA-N
MW540.83 g/mol
LogP5.57
Rot. Bonds7

About methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate

methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate (PubChem CID 134882978) has the molecular formula C25H40O7SSi2 and a molecular weight of 540.83 g/mol. Its IUPAC name is methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
PubChem CID134882978
Molecular FormulaC25H40O7SSi2
Molecular Weight540.83 g/mol
Exact Mass540.20
IUPAC Namemethyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](Sc2ccccc2)C(=O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]12
InChIInChI=1S/C25H40O7SSi2/c1-15(2)34(16(3)4)30-21-20(26)25(33-19-13-11-10-12-14-19)29-23(24(27)28-9)22(21)31-35(32-34,17(5)6)18(7)8/h10-18,21-23,25H,1-9H3/t21-,22+,23+,25-/m1/s1
InChIKeyQIUZCVDNLSJYHU-KNAFXUBQSA-N
XLogP5.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate with MolForge

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Related Compounds

methyl (5aR,6S,8S,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 15885710
methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
[(3S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 126707672
2-Phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
CID 175984776
methyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate
CID 10963325
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
CID 11292012
(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one
CID 24766634
(2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-one
CID 24766636
(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-triethylsilyloxyoxan-4-one
CID 24766896
[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 56647038
methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate
CID 100994558

Frequently Asked Questions

What is the IUPAC name of methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate?
The IUPAC name of methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate (CID 134882978) is methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate.
What is the SMILES notation for methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate?
The canonical SMILES for methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate is COC(=O)[C@H]1O[C@H](Sc2ccccc2)C(=O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]12.
What is the InChIKey of methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate?
The InChIKey is QIUZCVDNLSJYHU-KNAFXUBQSA-N. The full InChI is InChI=1S/C25H40O7SSi2/c1-15(2)34(16(3)4)30-21-20(26)25(33-19-13-11-10-12-14-19)29-23(24(27)28-9)22(21)31-35(32-34,17(5)6)18(7)8/h10-18,21-23,25H,1-9H3/t21-,22+,23+,25-/m1/s1.
What are the key properties of methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate?
methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate has a molecular weight of 540.83 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate is sourced from PubChem (CID 134882978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).