[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane

C25H44O4Si — CID 18632749

IUPAC[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCOCC1=C[C@@H]2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C25H44O4Si/c1-7-13-26-17-19-11-12-21-20(15-19)16-23(29-24-10-8-9-14-27-24)22(21)18-28-30(5,6)25(2,3)4/h7,15,20-24H,1,8-14,16-18H2,2-6H3/t20-,21-,22?,23?,24?/m1/s1
InChIKeyDIDVYQNBQCBYSA-HOVSISLESA-N
MW436.71 g/mol
LogP6.10
Rot. Bonds9

About [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane

[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 18632749) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID18632749
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCOCC1=C[C@@H]2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C25H44O4Si/c1-7-13-26-17-19-11-12-21-20(15-19)16-23(29-24-10-8-9-14-27-24)22(21)18-28-30(5,6)25(2,3)4/h7,15,20-24H,1,8-14,16-18H2,2-6H3/t20-,21-,22?,23?,24?/m1/s1
InChIKeyDIDVYQNBQCBYSA-HOVSISLESA-N
XLogP6.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane (CID 18632749) is [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane is C=CCOCC1=C[C@@H]2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)[C@@H]2CC1.
What is the InChIKey of [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is DIDVYQNBQCBYSA-HOVSISLESA-N. The full InChI is InChI=1S/C25H44O4Si/c1-7-13-26-17-19-11-12-21-20(15-19)16-23(29-24-10-8-9-14-27-24)22(21)18-28-30(5,6)25(2,3)4/h7,15,20-24H,1,8-14,16-18H2,2-6H3/t20-,21-,22?,23?,24?/m1/s1.
What are the key properties of [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane?
[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 436.71 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 18632749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).