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

C25H42O7SSi2 — CID 134877425

IUPACmethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]21
InChIInChI=1S/C25H42O7SSi2/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/h10-18,20-23,25-26H,1-9H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeyYVXZJOULWNGIIG-BZDYCCQFSA-N
MW542.84 g/mol
LogP5.36
Rot. Bonds7

About 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

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 (PubChem CID 134877425) has the molecular formula C25H42O7SSi2 and a molecular weight of 542.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134877425
Molecular FormulaC25H42O7SSi2
Molecular Weight542.84 g/mol
Exact Mass542.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]21
InChIInChI=1S/C25H42O7SSi2/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/h10-18,20-23,25-26H,1-9H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeyYVXZJOULWNGIIG-BZDYCCQFSA-N
XLogP5.36
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.84
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
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,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
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methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
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methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is YVXZJOULWNGIIG-BZDYCCQFSA-N. The full InChI is InChI=1S/C25H42O7SSi2/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/h10-18,20-23,25-26H,1-9H3/t20-,21-,22+,23+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.84 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134877425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).