(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C26H36O5SSi — CID 91310522

IUPAC(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C26H36O5SSi/c1-25(2,3)33(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-22-23(31-26(4,5)30-22)21(27)24(29-20)32-6/h7-16,20-24,27H,17H2,1-6H3/t20?,21-,22-,23+,24?/m0/s1
InChIKeyCOLUEYDRPNVORA-JBOUMKSFSA-N
MW488.72 g/mol
LogP3.53
Rot. Bonds6

About (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 91310522) has the molecular formula C26H36O5SSi and a molecular weight of 488.72 g/mol. Its IUPAC name is (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID91310522
Molecular FormulaC26H36O5SSi
Molecular Weight488.72 g/mol
Exact Mass488.21
IUPAC Name(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C26H36O5SSi/c1-25(2,3)33(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-22-23(31-26(4,5)30-22)21(27)24(29-20)32-6/h7-16,20-24,27H,17H2,1-6H3/t20?,21-,22-,23+,24?/m0/s1
InChIKeyCOLUEYDRPNVORA-JBOUMKSFSA-N
XLogP3.53
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

(3aS,6S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 58679030
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
CID 100939307
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(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
3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hydroxy-2H-furan-5-one
CID 11733954
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(3aR,5R,6S,6aR)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102214663
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 91310522) is (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is COLUEYDRPNVORA-JBOUMKSFSA-N. The full InChI is InChI=1S/C26H36O5SSi/c1-25(2,3)33(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-22-23(31-26(4,5)30-22)21(27)24(29-20)32-6/h7-16,20-24,27H,17H2,1-6H3/t20?,21-,22-,23+,24?/m0/s1.
What are the key properties of (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 488.72 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 91310522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).