ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate

C33H62O7Si2 — CID 138979356

IUPACethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1OC(C)(O)C(CO[Si](C(C)C)(C(C)C)C(C)C)=CC1=O
InChIInChI=1S/C33H62O7Si2/c1-15-37-32(35)26(12)19-25(11)30(40-41(16-2,17-3)18-4)27(13)31-29(34)20-28(33(14,36)39-31)21-38-42(22(5)6,23(7)8)24(9)10/h19-20,22-25,27,30-31,36H,15-18,21H2,1-14H3/b26-19+/t25-,27-,30-,31+,33?/m1/s1
InChIKeyXTFCENNVGFFZKP-SYOLMZDXSA-N
MW627.02 g/mol
LogP7.95
Rot. Bonds17

About ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate

ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate (PubChem CID 138979356) has the molecular formula C33H62O7Si2 and a molecular weight of 627.02 g/mol. Its IUPAC name is ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate
PubChem CID138979356
Molecular FormulaC33H62O7Si2
Molecular Weight627.02 g/mol
Exact Mass626.40
IUPAC Nameethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1OC(C)(O)C(CO[Si](C(C)C)(C(C)C)C(C)C)=CC1=O
InChIInChI=1S/C33H62O7Si2/c1-15-37-32(35)26(12)19-25(11)30(40-41(16-2,17-3)18-4)27(13)31-29(34)20-28(33(14,36)39-31)21-38-42(22(5)6,23(7)8)24(9)10/h19-20,22-25,27,30-31,36H,15-18,21H2,1-14H3/b26-19+/t25-,27-,30-,31+,33?/m1/s1
InChIKeyXTFCENNVGFFZKP-SYOLMZDXSA-N
XLogP7.95
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.02
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate (CID 138979356) is ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1OC(C)(O)C(CO[Si](C(C)C)(C(C)C)C(C)C)=CC1=O.
What is the InChIKey of ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate?
The InChIKey is XTFCENNVGFFZKP-SYOLMZDXSA-N. The full InChI is InChI=1S/C33H62O7Si2/c1-15-37-32(35)26(12)19-25(11)30(40-41(16-2,17-3)18-4)27(13)31-29(34)20-28(33(14,36)39-31)21-38-42(22(5)6,23(7)8)24(9)10/h19-20,22-25,27,30-31,36H,15-18,21H2,1-14H3/b26-19+/t25-,27-,30-,31+,33?/m1/s1.
What are the key properties of ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate?
ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate has a molecular weight of 627.02 g/mol, XLogP of 7.95, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate is sourced from PubChem (CID 138979356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).