propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate

C19H24O6 — CID 102314584

IUPACpropan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)CC[C@@H]1[C@@H](c2ccccc2)C=C(C(=O)OC(C)C)O[C@@H]1O
InChIInChI=1S/C19H24O6/c1-12(2)24-19(22)16-11-15(13-7-5-4-6-8-13)14(18(21)25-16)9-10-17(20)23-3/h4-8,11-12,14-15,18,21H,9-10H2,1-3H3/t14-,15-,18+/m1/s1
InChIKeyAQYINAPDDQUPTF-RKVPGOIHSA-N
MW348.40 g/mol
LogP2.52
Rot. Bonds6

About propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate

propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 102314584) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID102314584
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namepropan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)CC[C@@H]1[C@@H](c2ccccc2)C=C(C(=O)OC(C)C)O[C@@H]1O
InChIInChI=1S/C19H24O6/c1-12(2)24-19(22)16-11-15(13-7-5-4-6-8-13)14(18(21)25-16)9-10-17(20)23-3/h4-8,11-12,14-15,18,21H,9-10H2,1-3H3/t14-,15-,18+/m1/s1
InChIKeyAQYINAPDDQUPTF-RKVPGOIHSA-N
XLogP2.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

methyl (3R,4S)-2-hydroxy-3-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102492997
methyl (2R,3S)-3-phenyl-2-[(E)-prop-1-enyl]-2,3-dihydrofuran-5-carboxylate
CID 101123064
3-O-methyl 5-O-propan-2-yl 1-hydroxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 71606466
methyl 3-[(1S,2R)-2-phenylcyclopentyl]propanoate
CID 101026694
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
prop-2-enyl (3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 58817235
methyl 4-phenyl-2-[tri(propan-2-yl)silylmethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71714778
methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
CID 10731155
propan-2-yl 3-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316640
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 102314584) is propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)CC[C@@H]1[C@@H](c2ccccc2)C=C(C(=O)OC(C)C)O[C@@H]1O.
What is the InChIKey of propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is AQYINAPDDQUPTF-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H24O6/c1-12(2)24-19(22)16-11-15(13-7-5-4-6-8-13)14(18(21)25-16)9-10-17(20)23-3/h4-8,11-12,14-15,18,21H,9-10H2,1-3H3/t14-,15-,18+/m1/s1.
What are the key properties of propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R,4S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 102314584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).