prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate

C22H28O7 — CID 6671106

IUPACprop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C22H28O7/c1-4-13-28-21(25)19-14-18(15-8-10-16(11-9-15)20(24)26-3)17(7-6-12-23)22(29-19)27-5-2/h4,8-11,14,17-18,22-23H,1,5-7,12-13H2,2-3H3/t17-,18-,22-/m1/s1
InChIKeyBGJNESGFYCYSSN-JBYIUTFZSA-N
MW404.46 g/mol
LogP2.95
Rot. Bonds10

About prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6671106) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6671106
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Nameprop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C22H28O7/c1-4-13-28-21(25)19-14-18(15-8-10-16(11-9-15)20(24)26-3)17(7-6-12-23)22(29-19)27-5-2/h4,8-11,14,17-18,22-23H,1,5-7,12-13H2,2-3H3/t17-,18-,22-/m1/s1
InChIKeyBGJNESGFYCYSSN-JBYIUTFZSA-N
XLogP2.95
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 69247690
prop-2-enyl (3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 58817235
prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 4101305
methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671404
prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671804
prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
CID 6667238
methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671740
prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23902952
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
prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23986541
(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789621
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986582

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 6671106) is prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H](CCCO)[C@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is BGJNESGFYCYSSN-JBYIUTFZSA-N. The full InChI is InChI=1S/C22H28O7/c1-4-13-28-21(25)19-14-18(15-8-10-16(11-9-15)20(24)26-3)17(7-6-12-23)22(29-19)27-5-2/h4,8-11,14,17-18,22-23H,1,5-7,12-13H2,2-3H3/t17-,18-,22-/m1/s1.
What are the key properties of prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6671106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).