(6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one

C32H50O6Si — CID 11249934

IUPAC(6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one
SMILESC=C(CC)C[C@H](CC#CC(=O)C[C@@H]1C[C@H](COCc2ccc(OC)cc2)OC(C)(C)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C32H50O6Si/c1-9-25(5)20-29(38-39(10-2,11-3)12-4)15-13-14-27(33)21-30-22-31(37-32(6,7)36-30)24-35-23-26-16-18-28(34-8)19-17-26/h16-19,29-31H,5,9-12,15,20-24H2,1-4,6-8H3/t29-,30+,31+/m0/s1
InChIKeyHBDNOIGTNQEFMP-OJDZSJEKSA-N
MW558.83 g/mol
LogP7.22
Rot. Bonds16

About (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one

(6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one (PubChem CID 11249934) has the molecular formula C32H50O6Si and a molecular weight of 558.83 g/mol. Its IUPAC name is (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one.

Molecular Properties

Compound Name(6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one
PubChem CID11249934
Molecular FormulaC32H50O6Si
Molecular Weight558.83 g/mol
Exact Mass558.34
IUPAC Name(6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one
SMILESC=C(CC)C[C@H](CC#CC(=O)C[C@@H]1C[C@H](COCc2ccc(OC)cc2)OC(C)(C)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C32H50O6Si/c1-9-25(5)20-29(38-39(10-2,11-3)12-4)15-13-14-27(33)21-30-22-31(37-32(6,7)36-30)24-35-23-26-16-18-28(34-8)19-17-26/h16-19,29-31H,5,9-12,15,20-24H2,1-4,6-8H3/t29-,30+,31+/m0/s1
InChIKeyHBDNOIGTNQEFMP-OJDZSJEKSA-N
XLogP7.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.83
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one?
The IUPAC name of (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one (CID 11249934) is (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one.
What is the SMILES notation for (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one?
The canonical SMILES for (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one is C=C(CC)C[C@H](CC#CC(=O)C[C@@H]1C[C@H](COCc2ccc(OC)cc2)OC(C)(C)O1)O[Si](CC)(CC)CC.
What is the InChIKey of (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one?
The InChIKey is HBDNOIGTNQEFMP-OJDZSJEKSA-N. The full InChI is InChI=1S/C32H50O6Si/c1-9-25(5)20-29(38-39(10-2,11-3)12-4)15-13-14-27(33)21-30-22-31(37-32(6,7)36-30)24-35-23-26-16-18-28(34-8)19-17-26/h16-19,29-31H,5,9-12,15,20-24H2,1-4,6-8H3/t29-,30+,31+/m0/s1.
What are the key properties of (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one?
(6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one has a molecular weight of 558.83 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methylidene-6-triethylsilyloxydec-3-yn-2-one is sourced from PubChem (CID 11249934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).