ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate

C35H62O6Si2 — CID 11104166

IUPACethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C35H62O6Si2/c1-11-38-32(36)24-23-31-35(39-31)29(10)34(41-43(15-5,16-6)17-7)28(9)33(40-42(12-2,13-3)14-4)27(8)25-37-26-30-21-19-18-20-22-30/h18-24,27-29,31,33-35H,11-17,25-26H2,1-10H3/b24-23+/t27-,28+,29+,31-,33-,34+,35-/m0/s1
InChIKeyUFYGTALPLKNNGP-WAWUBBLGSA-N
MW635.05 g/mol
LogP8.78
Rot. Bonds22

About ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate (PubChem CID 11104166) has the molecular formula C35H62O6Si2 and a molecular weight of 635.05 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate
PubChem CID11104166
Molecular FormulaC35H62O6Si2
Molecular Weight635.05 g/mol
Exact Mass634.41
IUPAC Nameethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C35H62O6Si2/c1-11-38-32(36)24-23-31-35(39-31)29(10)34(41-43(15-5,16-6)17-7)28(9)33(40-42(12-2,13-3)14-4)27(8)25-37-26-30-21-19-18-20-22-30/h18-24,27-29,31,33-35H,11-17,25-26H2,1-10H3/b24-23+/t27-,28+,29+,31-,33-,34+,35-/m0/s1
InChIKeyUFYGTALPLKNNGP-WAWUBBLGSA-N
XLogP8.78
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.05
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate (CID 11104166) is ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@H]1[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate?
The InChIKey is UFYGTALPLKNNGP-WAWUBBLGSA-N. The full InChI is InChI=1S/C35H62O6Si2/c1-11-38-32(36)24-23-31-35(39-31)29(10)34(41-43(15-5,16-6)17-7)28(9)33(40-42(12-2,13-3)14-4)27(8)25-37-26-30-21-19-18-20-22-30/h18-24,27-29,31,33-35H,11-17,25-26H2,1-10H3/b24-23+/t27-,28+,29+,31-,33-,34+,35-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate has a molecular weight of 635.05 g/mol, XLogP of 8.78, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 11104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).