prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate

C21H30O7S — CID 6671938

IUPACprop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2ccsc2)[C@H](CCOCCOCCO)[C@H](OCC)O1
InChIInChI=1S/C21H30O7S/c1-3-8-27-20(23)19-14-18(16-6-13-29-15-16)17(21(28-19)26-4-2)5-9-24-11-12-25-10-7-22/h3,6,13-15,17-18,21-22H,1,4-5,7-12H2,2H3/t17-,18+,21+/m0/s1
InChIKeyINEFZOHJCNPJGI-WAOWUJCRSA-N
MW426.53 g/mol
LogP2.87
Rot. Bonds14

About prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6671938) has the molecular formula C21H30O7S and a molecular weight of 426.53 g/mol. Its IUPAC name is prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6671938
Molecular FormulaC21H30O7S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Nameprop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2ccsc2)[C@H](CCOCCOCCO)[C@H](OCC)O1
InChIInChI=1S/C21H30O7S/c1-3-8-27-20(23)19-14-18(16-6-13-29-15-16)17(21(28-19)26-4-2)5-9-24-11-12-25-10-7-22/h3,6,13-15,17-18,21-22H,1,4-5,7-12H2,2H3/t17-,18+,21+/m0/s1
InChIKeyINEFZOHJCNPJGI-WAOWUJCRSA-N
XLogP2.87
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 4101305
(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670979
(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668643
prop-2-enyl (3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 58817235
prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 69247690
(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672003
prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671106
prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671351
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847076
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 4067521
N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 3615375
(2R,3S,4S)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902905

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate (CID 6671938) is prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](c2ccsc2)[C@H](CCOCCOCCO)[C@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is INEFZOHJCNPJGI-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H30O7S/c1-3-8-27-20(23)19-14-18(16-6-13-29-15-16)17(21(28-19)26-4-2)5-9-24-11-12-25-10-7-22/h3,6,13-15,17-18,21-22H,1,4-5,7-12H2,2H3/t17-,18+,21+/m0/s1.
What are the key properties of prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 426.53 g/mol, XLogP of 2.87, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6671938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).