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

C20H28O3S2 — CID 15700100

IUPACethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C/[C@@H](CC1SCCCS1)OCc1ccccc1
InChIInChI=1S/C20H28O3S2/c1-3-22-20(21)16(2)10-11-18(14-19-24-12-7-13-25-19)23-15-17-8-5-4-6-9-17/h4-6,8-11,16,18-19H,3,7,12-15H2,1-2H3/b11-10+/t16-,18+/m1/s1
InChIKeyQEIKSNCZTNYCBD-LELNBSJKSA-N
MW380.58 g/mol
LogP4.91
Rot. Bonds9

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

ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate (PubChem CID 15700100) has the molecular formula C20H28O3S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate
PubChem CID15700100
Molecular FormulaC20H28O3S2
Molecular Weight380.58 g/mol
Exact Mass380.15
IUPAC Nameethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C/[C@@H](CC1SCCCS1)OCc1ccccc1
InChIInChI=1S/C20H28O3S2/c1-3-22-20(21)16(2)10-11-18(14-19-24-12-7-13-25-19)23-15-17-8-5-4-6-9-17/h4-6,8-11,16,18-19H,3,7,12-15H2,1-2H3/b11-10+/t16-,18+/m1/s1
InChIKeyQEIKSNCZTNYCBD-LELNBSJKSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate?
The IUPAC name of ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate (CID 15700100) is ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate.
What is the SMILES notation for ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate?
The canonical SMILES for ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate is CCOC(=O)[C@H](C)/C=C/[C@@H](CC1SCCCS1)OCc1ccccc1.
What is the InChIKey of ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate?
The InChIKey is QEIKSNCZTNYCBD-LELNBSJKSA-N. The full InChI is InChI=1S/C20H28O3S2/c1-3-22-20(21)16(2)10-11-18(14-19-24-12-7-13-25-19)23-15-17-8-5-4-6-9-17/h4-6,8-11,16,18-19H,3,7,12-15H2,1-2H3/b11-10+/t16-,18+/m1/s1.
What are the key properties of ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate?
ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate has a molecular weight of 380.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate is sourced from PubChem (CID 15700100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).