ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate

C24H38O7Si — CID 135018711

IUPACethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H38O7Si/c1-9-27-21(25)23(5,6)24(26)19(31-32(7,8)22(2,3)4)18-17(15-28-24)29-20(30-18)16-13-11-10-12-14-16/h10-14,17-20,26H,9,15H2,1-8H3/t17-,18-,19-,20-,24?/m1/s1
InChIKeyQJAMWCMGUMMLDG-LANQOTGMSA-N
MW466.65 g/mol
LogP4.17
Rot. Bonds6

About ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate

ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate (PubChem CID 135018711) has the molecular formula C24H38O7Si and a molecular weight of 466.65 g/mol. Its IUPAC name is ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
PubChem CID135018711
Molecular FormulaC24H38O7Si
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Nameethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H38O7Si/c1-9-27-21(25)23(5,6)24(26)19(31-32(7,8)22(2,3)4)18-17(15-28-24)29-20(30-18)16-13-11-10-12-14-16/h10-14,17-20,26H,9,15H2,1-8H3/t17-,18-,19-,20-,24?/m1/s1
InChIKeyQJAMWCMGUMMLDG-LANQOTGMSA-N
XLogP4.17
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate with MolForge

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Related Compounds

Soraphen A
CID 5281897
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
(-)-Etharvensin
CID 177414
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322
(1S,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 58092550
(1R,2S,5S,10S,11R,12E,14S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 143762910
(1R,2S,5S,10S,11R,12E,14S,15R,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 154497487
Soraphen A1alpha
CID 156580543
(1S,2S,3E,5R,6S,11S,14S,16R,17S,18S)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 11953950
6-(3-Benzyloxy-2-propyl)-2-hydroxy-2,3,7-trimethylhexahydro-4H-furo(3,2-c)pyran-4-one
CID 130397
(2S,3E,5R,6S,11S,15R,16R,17S,18S)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 134815582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate (CID 135018711) is ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?
The InChIKey is QJAMWCMGUMMLDG-LANQOTGMSA-N. The full InChI is InChI=1S/C24H38O7Si/c1-9-27-21(25)23(5,6)24(26)19(31-32(7,8)22(2,3)4)18-17(15-28-24)29-20(30-18)16-13-11-10-12-14-16/h10-14,17-20,26H,9,15H2,1-8H3/t17-,18-,19-,20-,24?/m1/s1.
What are the key properties of ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?
ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate has a molecular weight of 466.65 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate is sourced from PubChem (CID 135018711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).