(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

C28H38O5SSi — CID 166521240

IUPAC(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCCCCCS[C@@H]1C[C@H]2OC(=O)O[C@H]2[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C28H38O5SSi/c1-5-6-13-18-34-25-19-23-26(33-27(29)32-23)24(31-25)20-30-35(28(2,3)4,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-26H,5-6,13,18-20H2,1-4H3/t23-,24-,25-,26-/m1/s1
InChIKeyVHVAZRLEAZPALF-VEYUFSJPSA-N
MW514.76 g/mol
LogP5.51
Rot. Bonds10

About (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (PubChem CID 166521240) has the molecular formula C28H38O5SSi and a molecular weight of 514.76 g/mol. Its IUPAC name is (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
PubChem CID166521240
Molecular FormulaC28H38O5SSi
Molecular Weight514.76 g/mol
Exact Mass514.22
IUPAC Name(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCCCCCS[C@@H]1C[C@H]2OC(=O)O[C@H]2[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C28H38O5SSi/c1-5-6-13-18-34-25-19-23-26(33-27(29)32-23)24(31-25)20-30-35(28(2,3)4,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-26H,5-6,13,18-20H2,1-4H3/t23-,24-,25-,26-/m1/s1
InChIKeyVHVAZRLEAZPALF-VEYUFSJPSA-N
XLogP5.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The IUPAC name of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (CID 166521240) is (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.
What is the SMILES notation for (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The canonical SMILES for (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is CCCCCS[C@@H]1C[C@H]2OC(=O)O[C@H]2[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The InChIKey is VHVAZRLEAZPALF-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H38O5SSi/c1-5-6-13-18-34-25-19-23-26(33-27(29)32-23)24(31-25)20-30-35(28(2,3)4,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-26H,5-6,13,18-20H2,1-4H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one has a molecular weight of 514.76 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-pentylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is sourced from PubChem (CID 166521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).