methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate

C18H30O6S2 — CID 10573415

IUPACmethyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate
SMILESCOCCOCO[C@H](/C=C/C(=O)OC)[C@@H]1C[C@H](O)C[C@H]1C1SCCCS1
InChIInChI=1S/C18H30O6S2/c1-21-6-7-23-12-24-16(4-5-17(20)22-2)14-10-13(19)11-15(14)18-25-8-3-9-26-18/h4-5,13-16,18-19H,3,6-12H2,1-2H3/b5-4+/t13-,14+,15+,16+/m0/s1
InChIKeyVPXWXPQAIKGRAE-DMKVFIAPSA-N
MW406.57 g/mol
LogP2.30
Rot. Bonds10

About methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate

methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate (PubChem CID 10573415) has the molecular formula C18H30O6S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate
PubChem CID10573415
Molecular FormulaC18H30O6S2
Molecular Weight406.57 g/mol
Exact Mass406.15
IUPAC Namemethyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate
SMILESCOCCOCO[C@H](/C=C/C(=O)OC)[C@@H]1C[C@H](O)C[C@H]1C1SCCCS1
InChIInChI=1S/C18H30O6S2/c1-21-6-7-23-12-24-16(4-5-17(20)22-2)14-10-13(19)11-15(14)18-25-8-3-9-26-18/h4-5,13-16,18-19H,3,6-12H2,1-2H3/b5-4+/t13-,14+,15+,16+/m0/s1
InChIKeyVPXWXPQAIKGRAE-DMKVFIAPSA-N
XLogP2.30
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate?
The IUPAC name of methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate (CID 10573415) is methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate is COCCOCO[C@H](/C=C/C(=O)OC)[C@@H]1C[C@H](O)C[C@H]1C1SCCCS1.
What is the InChIKey of methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate?
The InChIKey is VPXWXPQAIKGRAE-DMKVFIAPSA-N. The full InChI is InChI=1S/C18H30O6S2/c1-21-6-7-23-12-24-16(4-5-17(20)22-2)14-10-13(19)11-15(14)18-25-8-3-9-26-18/h4-5,13-16,18-19H,3,6-12H2,1-2H3/b5-4+/t13-,14+,15+,16+/m0/s1.
What are the key properties of methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate?
methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate has a molecular weight of 406.57 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[(1R,2R,4S)-2-(1,3-dithian-2-yl)-4-hydroxycyclopentyl]-4-(2-methoxyethoxymethoxy)but-2-enoate is sourced from PubChem (CID 10573415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).