methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate

C22H30O5 — CID 11003283

IUPACmethyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
SMILESCOC(=O)/C=C\C[C@@H]1C=CC[C@@H](C[C@@H](C)COCc2ccc(OC)cc2)O1
InChIInChI=1S/C22H30O5/c1-17(15-26-16-18-10-12-19(24-2)13-11-18)14-21-8-4-6-20(27-21)7-5-9-22(23)25-3/h4-6,9-13,17,20-21H,7-8,14-16H2,1-3H3/b9-5-/t17-,20+,21+/m1/s1
InChIKeyWYOXKDCRLMSWDV-RTCYRWJVSA-N
MW374.48 g/mol
LogP4.07
Rot. Bonds10

About methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate

methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate (PubChem CID 11003283) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
PubChem CID11003283
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
SMILESCOC(=O)/C=C\C[C@@H]1C=CC[C@@H](C[C@@H](C)COCc2ccc(OC)cc2)O1
InChIInChI=1S/C22H30O5/c1-17(15-26-16-18-10-12-19(24-2)13-11-18)14-21-8-4-6-20(27-21)7-5-9-22(23)25-3/h4-6,9-13,17,20-21H,7-8,14-16H2,1-3H3/b9-5-/t17-,20+,21+/m1/s1
InChIKeyWYOXKDCRLMSWDV-RTCYRWJVSA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843264
(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran
CID 11486359
(2S,6R)-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 11335159
tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843483
methyl (E)-4-[(2S,4R)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]but-2-enoate
CID 11393976
(2S,6S)-6-ethoxy-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-3,6-dihydro-2H-pyran
CID 101171403
methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate
CID 135027244
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
(6R)-2-hydroxy-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2H-pyran-5-one
CID 71524434
methyl (2R,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-[(4-methoxyphenyl)methoxymethyl]oxane-2-carboxylate
CID 10737487

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
The IUPAC name of methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate (CID 11003283) is methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate is COC(=O)/C=C\C[C@@H]1C=CC[C@@H](C[C@@H](C)COCc2ccc(OC)cc2)O1.
What is the InChIKey of methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
The InChIKey is WYOXKDCRLMSWDV-RTCYRWJVSA-N. The full InChI is InChI=1S/C22H30O5/c1-17(15-26-16-18-10-12-19(24-2)13-11-18)14-21-8-4-6-20(27-21)7-5-9-22(23)25-3/h4-6,9-13,17,20-21H,7-8,14-16H2,1-3H3/b9-5-/t17-,20+,21+/m1/s1.
What are the key properties of methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate is sourced from PubChem (CID 11003283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).