ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate

C18H29BCl4O6 — CID 175640375

IUPACethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate
SMILESCCOC(=O)[C@@H](C(B1OC(C)(C)C(C)(C)O1)C(Cl)Cl)[C@H](/C=C(/O)OCC)C(Cl)Cl
InChIInChI=1S/C18H29BCl4O6/c1-7-26-11(24)9-10(14(20)21)12(16(25)27-8-2)13(15(22)23)19-28-17(3,4)18(5,6)29-19/h9-10,12-15,24H,7-8H2,1-6H3/b11-9-/t10-,12+,13?/m0/s1
InChIKeyYHLJFXRBCMUIOU-QODLATQNSA-N
MW494.05 g/mol
LogP5.29
Rot. Bonds10

About ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate

ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate (PubChem CID 175640375) has the molecular formula C18H29BCl4O6 and a molecular weight of 494.05 g/mol. Its IUPAC name is ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate
PubChem CID175640375
Molecular FormulaC18H29BCl4O6
Molecular Weight494.05 g/mol
Exact Mass492.08
IUPAC Nameethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate
SMILESCCOC(=O)[C@@H](C(B1OC(C)(C)C(C)(C)O1)C(Cl)Cl)[C@H](/C=C(/O)OCC)C(Cl)Cl
InChIInChI=1S/C18H29BCl4O6/c1-7-26-11(24)9-10(14(20)21)12(16(25)27-8-2)13(15(22)23)19-28-17(3,4)18(5,6)29-19/h9-10,12-15,24H,7-8H2,1-6H3/b11-9-/t10-,12+,13?/m0/s1
InChIKeyYHLJFXRBCMUIOU-QODLATQNSA-N
XLogP5.29
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.05
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate?
The IUPAC name of ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate (CID 175640375) is ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate.
What is the SMILES notation for ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate?
The canonical SMILES for ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate is CCOC(=O)[C@@H](C(B1OC(C)(C)C(C)(C)O1)C(Cl)Cl)[C@H](/C=C(/O)OCC)C(Cl)Cl.
What is the InChIKey of ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate?
The InChIKey is YHLJFXRBCMUIOU-QODLATQNSA-N. The full InChI is InChI=1S/C18H29BCl4O6/c1-7-26-11(24)9-10(14(20)21)12(16(25)27-8-2)13(15(22)23)19-28-17(3,4)18(5,6)29-19/h9-10,12-15,24H,7-8H2,1-6H3/b11-9-/t10-,12+,13?/m0/s1.
What are the key properties of ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate?
ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate has a molecular weight of 494.05 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate is sourced from PubChem (CID 175640375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).