[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C27H38O4SSi — CID 91229375

IUPAC[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C27H38O4SSi/c1-19-23-24(31-27(5,6)30-23)22(29-25(19)32-7)18-28-33(26(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,19,22-25H,18H2,1-7H3/t19-,22?,23+,24-,25?/m0/s1
InChIKeyBNKFRCKLPXWADQ-KBESHWPGSA-N
MW486.75 g/mol
LogP4.81
Rot. Bonds6

About [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 91229375) has the molecular formula C27H38O4SSi and a molecular weight of 486.75 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID91229375
Molecular FormulaC27H38O4SSi
Molecular Weight486.75 g/mol
Exact Mass486.23
IUPAC Name[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C27H38O4SSi/c1-19-23-24(31-27(5,6)30-23)22(29-25(19)32-7)18-28-33(26(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,19,22-25H,18H2,1-7H3/t19-,22?,23+,24-,25?/m0/s1
InChIKeyBNKFRCKLPXWADQ-KBESHWPGSA-N
XLogP4.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
CID 134878188
(3aS,4R,6S,7R,7aR)-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-ol
CID 20739026
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
[(4S,6S)-6-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy-tert-butyl-diphenylsilane
CID 23635572
tert-butyl-[(2S,4S)-5-(1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 46702202
tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
CID 134878277
tert-butyl-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propoxy]-diphenylsilane
CID 134878579
[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135041956
[(3aR,7S,7aS)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 135078545
(3aR,4R,6S,7R,7aR)-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-ol
CID 5479074
Tert-butyl-[4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
CID 21678644
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

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 91229375) is [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is BNKFRCKLPXWADQ-KBESHWPGSA-N. The full InChI is InChI=1S/C27H38O4SSi/c1-19-23-24(31-27(5,6)30-23)22(29-25(19)32-7)18-28-33(26(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,19,22-25H,18H2,1-7H3/t19-,22?,23+,24-,25?/m0/s1.
What are the key properties of [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 486.75 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 91229375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).