[(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C42H66O4Si — CID 10995954

IUPAC[(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCCCCCCCCCCCCCCCCCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C42H66O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-35-33-38-40(46-42(5,6)45-38)39(44-35)34-43-47(41(2,3)4,36-29-24-21-25-30-36)37-31-26-22-27-32-37/h21-22,24-27,29-33,38-40H,7-20,23,28,34H2,1-6H3/t38-,39-,40-/m1/s1
InChIKeyAOROLRFBPMMBFS-ACUYYCNJSA-N
MW663.07 g/mol
LogP10.63
Rot. Bonds21

About [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 10995954) has the molecular formula C42H66O4Si and a molecular weight of 663.07 g/mol. Its IUPAC name is [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID10995954
Molecular FormulaC42H66O4Si
Molecular Weight663.07 g/mol
Exact Mass662.47
IUPAC Name[(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCCCCCCCCCCCCCCCCCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C42H66O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-35-33-38-40(46-42(5,6)45-38)39(44-35)34-43-47(41(2,3)4,36-29-24-21-25-30-36)37-31-26-22-27-32-37/h21-22,24-27,29-33,38-40H,7-20,23,28,34H2,1-6H3/t38-,39-,40-/m1/s1
InChIKeyAOROLRFBPMMBFS-ACUYYCNJSA-N
XLogP10.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.07
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 10995954) is [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CCCCCCCCCCCCCCCCCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is AOROLRFBPMMBFS-ACUYYCNJSA-N. The full InChI is InChI=1S/C42H66O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-35-33-38-40(46-42(5,6)45-38)39(44-35)34-43-47(41(2,3)4,36-29-24-21-25-30-36)37-31-26-22-27-32-37/h21-22,24-27,29-33,38-40H,7-20,23,28,34H2,1-6H3/t38-,39-,40-/m1/s1.
What are the key properties of [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 663.07 g/mol, XLogP of 10.63, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-6-heptadecyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10995954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).