[(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane

C35H52O4Si — CID 89176270

IUPAC[(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane
SMILESCC[C@H](OCC1CC=C2CCCCC2C1)OC(CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)[C@H](C)OC
InChIInChI=1S/C35H52O4Si/c1-6-34(38-26-28-21-22-29-15-13-14-16-30(29)25-28)39-33(27(2)37-5)23-24-35(3,4)40(36,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,22,27-28,30,33-34,36H,6,13-16,21,23-26H2,1-5H3/t27-,28?,30?,33?,34+/m0/s1
InChIKeyGJVUVUJSFXUVQW-OKYZOQRBSA-N
MW564.88 g/mol
LogP7.00
Rot. Bonds14

About [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane

[(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane (PubChem CID 89176270) has the molecular formula C35H52O4Si and a molecular weight of 564.88 g/mol. Its IUPAC name is [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane.

Molecular Properties

Compound Name[(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane
PubChem CID89176270
Molecular FormulaC35H52O4Si
Molecular Weight564.88 g/mol
Exact Mass564.36
IUPAC Name[(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane
SMILESCC[C@H](OCC1CC=C2CCCCC2C1)OC(CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)[C@H](C)OC
InChIInChI=1S/C35H52O4Si/c1-6-34(38-26-28-21-22-29-15-13-14-16-30(29)25-28)39-33(27(2)37-5)23-24-35(3,4)40(36,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,22,27-28,30,33-34,36H,6,13-16,21,23-26H2,1-5H3/t27-,28?,30?,33?,34+/m0/s1
InChIKeyGJVUVUJSFXUVQW-OKYZOQRBSA-N
XLogP7.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
The IUPAC name of [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane (CID 89176270) is [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane.
What is the SMILES notation for [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
The canonical SMILES for [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane is CC[C@H](OCC1CC=C2CCCCC2C1)OC(CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)[C@H](C)OC.
What is the InChIKey of [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
The InChIKey is GJVUVUJSFXUVQW-OKYZOQRBSA-N. The full InChI is InChI=1S/C35H52O4Si/c1-6-34(38-26-28-21-22-29-15-13-14-16-30(29)25-28)39-33(27(2)37-5)23-24-35(3,4)40(36,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,22,27-28,30,33-34,36H,6,13-16,21,23-26H2,1-5H3/t27-,28?,30?,33?,34+/m0/s1.
What are the key properties of [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
[(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane has a molecular weight of 564.88 g/mol, XLogP of 7.00, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-[(1R)-1-(1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ylmethoxy)propoxy]-6-methoxy-2-methylheptan-2-yl]-hydroxy-diphenylsilane is sourced from PubChem (CID 89176270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).