ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate

C20H28O6S3 — CID 15700097

IUPACethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](OS(C)(=O)=O)[C@@H](CC1SCCCS1)OCc1ccccc1
InChIInChI=1S/C20H28O6S3/c1-3-24-19(21)11-10-17(26-29(2,22)23)18(14-20-27-12-7-13-28-20)25-15-16-8-5-4-6-9-16/h4-6,8-11,17-18,20H,3,7,12-15H2,1-2H3/b11-10+/t17-,18-/m1/s1
InChIKeyIHLIGWKMQAKELG-NDZBKKTDSA-N
MW460.64 g/mol
LogP3.62
Rot. Bonds11

About ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate

ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate (PubChem CID 15700097) has the molecular formula C20H28O6S3 and a molecular weight of 460.64 g/mol. Its IUPAC name is ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
PubChem CID15700097
Molecular FormulaC20H28O6S3
Molecular Weight460.64 g/mol
Exact Mass460.10
IUPAC Nameethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](OS(C)(=O)=O)[C@@H](CC1SCCCS1)OCc1ccccc1
InChIInChI=1S/C20H28O6S3/c1-3-24-19(21)11-10-17(26-29(2,22)23)18(14-20-27-12-7-13-28-20)25-15-16-8-5-4-6-9-16/h4-6,8-11,17-18,20H,3,7,12-15H2,1-2H3/b11-10+/t17-,18-/m1/s1
InChIKeyIHLIGWKMQAKELG-NDZBKKTDSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate (CID 15700097) is ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate is CCOC(=O)/C=C/[C@@H](OS(C)(=O)=O)[C@@H](CC1SCCCS1)OCc1ccccc1.
What is the InChIKey of ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
The InChIKey is IHLIGWKMQAKELG-NDZBKKTDSA-N. The full InChI is InChI=1S/C20H28O6S3/c1-3-24-19(21)11-10-17(26-29(2,22)23)18(14-20-27-12-7-13-28-20)25-15-16-8-5-4-6-9-16/h4-6,8-11,17-18,20H,3,7,12-15H2,1-2H3/b11-10+/t17-,18-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate has a molecular weight of 460.64 g/mol, XLogP of 3.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 15700097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).