[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate

C28H42O9 — CID 102300465

IUPAC[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)O[C@H](C)[C@@H](CCC(=O)O[C@H](C)CC[C@H](C=C)OCc1ccc(OC)cc1)OCOCCOC
InChIInChI=1S/C28H42O9/c1-7-24(34-19-23-10-13-25(32-6)14-11-23)12-9-21(3)36-28(30)16-15-26(22(4)37-27(29)8-2)35-20-33-18-17-31-5/h7-8,10-11,13-14,21-22,24,26H,1-2,9,12,15-20H2,3-6H3/t21-,22-,24+,26-/m1/s1
InChIKeyGWMVGCGNXGYKMC-WUUJFSMWSA-N
MW522.64 g/mol
LogP4.38
Rot. Bonds21

About [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate

[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate (PubChem CID 102300465) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
PubChem CID102300465
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)O[C@H](C)[C@@H](CCC(=O)O[C@H](C)CC[C@H](C=C)OCc1ccc(OC)cc1)OCOCCOC
InChIInChI=1S/C28H42O9/c1-7-24(34-19-23-10-13-25(32-6)14-11-23)12-9-21(3)36-28(30)16-15-26(22(4)37-27(29)8-2)35-20-33-18-17-31-5/h7-8,10-11,13-14,21-22,24,26H,1-2,9,12,15-20H2,3-6H3/t21-,22-,24+,26-/m1/s1
InChIKeyGWMVGCGNXGYKMC-WUUJFSMWSA-N
XLogP4.38
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate with MolForge

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Related Compounds

[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate
CID 134850965
but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 142724537
(5R)-5-[(4-methoxyphenyl)methoxy]hept-6-enal
CID 71665399
[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate
CID 139252205
(5Z,8R)-8-[(4-methoxyphenyl)methoxy]deca-5,9-dienoic acid
CID 54672585
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
1-benzyl-4-methoxybenzene;1-hydroxypropan-2-yl prop-2-enoate
CID 175225136
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
CID 10893760

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate?
The IUPAC name of [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate (CID 102300465) is [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate?
The canonical SMILES for [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate is C=CC(=O)O[C@H](C)[C@@H](CCC(=O)O[C@H](C)CC[C@H](C=C)OCc1ccc(OC)cc1)OCOCCOC.
What is the InChIKey of [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate?
The InChIKey is GWMVGCGNXGYKMC-WUUJFSMWSA-N. The full InChI is InChI=1S/C28H42O9/c1-7-24(34-19-23-10-13-25(32-6)14-11-23)12-9-21(3)36-28(30)16-15-26(22(4)37-27(29)8-2)35-20-33-18-17-31-5/h7-8,10-11,13-14,21-22,24,26H,1-2,9,12,15-20H2,3-6H3/t21-,22-,24+,26-/m1/s1.
What are the key properties of [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate?
[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate has a molecular weight of 522.64 g/mol, XLogP of 4.38, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 102300465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).