methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C18H24O4 — CID 15984755

IUPACmethyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC[C@H](C)[C@@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C18H24O4/c1-14-10-11-17(18(19)20-2)22-16(14)9-6-12-21-13-15-7-4-3-5-8-15/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyPOEOHYYDPWNOFN-GOEBONIOSA-N
MW304.39 g/mol
LogP3.47
Rot. Bonds7

About methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 15984755) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID15984755
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC[C@H](C)[C@@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C18H24O4/c1-14-10-11-17(18(19)20-2)22-16(14)9-6-12-21-13-15-7-4-3-5-8-15/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyPOEOHYYDPWNOFN-GOEBONIOSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
(5R,6S)-5-methyl-6-(3-phenylmethoxypropyl)piperidin-2-one
CID 10923310
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
CID 25258640
methyl 8-phenylmethoxyoctanoate
CID 562206
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
CID 142090727
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197
acetic acid;butoxymethylbenzene
CID 139463153
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 15984755) is methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CC[C@H](C)[C@@H](CCCOCc2ccccc2)O1.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is POEOHYYDPWNOFN-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24O4/c1-14-10-11-17(18(19)20-2)22-16(14)9-6-12-21-13-15-7-4-3-5-8-15/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 15984755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).