hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane

C31H40O3Si — CID 89313920

IUPAChydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane
SMILESC#CC[C@@H]1C=C[C@H](OC)[C@@H](CCCC(=C)CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C31H40O3Si/c1-6-14-26-21-22-29(33-5)30(34-26)20-13-15-25(2)23-24-31(3,4)35(32,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h1,7-12,16-19,21-22,26,29-30,32H,2,13-15,20,23-24H2,3-5H3/t26-,29+,30-/m1/s1
InChIKeyJJAXNRIVWLYHJR-JJZPZGAKSA-N
MW488.74 g/mol
LogP5.39
Rot. Bonds12

About hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane

hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane (PubChem CID 89313920) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane.

Molecular Properties

Compound Namehydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane
PubChem CID89313920
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Namehydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane
SMILESC#CC[C@@H]1C=C[C@H](OC)[C@@H](CCCC(=C)CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C31H40O3Si/c1-6-14-26-21-22-29(33-5)30(34-26)20-13-15-25(2)23-24-31(3,4)35(32,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h1,7-12,16-19,21-22,26,29-30,32H,2,13-15,20,23-24H2,3-5H3/t26-,29+,30-/m1/s1
InChIKeyJJAXNRIVWLYHJR-JJZPZGAKSA-N
XLogP5.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane?
The IUPAC name of hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane (CID 89313920) is hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane.
What is the SMILES notation for hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane?
The canonical SMILES for hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane is C#CC[C@@H]1C=C[C@H](OC)[C@@H](CCCC(=C)CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane?
The InChIKey is JJAXNRIVWLYHJR-JJZPZGAKSA-N. The full InChI is InChI=1S/C31H40O3Si/c1-6-14-26-21-22-29(33-5)30(34-26)20-13-15-25(2)23-24-31(3,4)35(32,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h1,7-12,16-19,21-22,26,29-30,32H,2,13-15,20,23-24H2,3-5H3/t26-,29+,30-/m1/s1.
What are the key properties of hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane?
hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane has a molecular weight of 488.74 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[8-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-methyl-5-methylideneoctan-2-yl]-diphenylsilane is sourced from PubChem (CID 89313920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).