(E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid

C28H42O8 — CID 11124015

IUPAC(E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid
SMILESCOCCOCO[C@@H]1C[C@@H]([C@@H](/C=C/C(=O)O)OCc2ccc(OC)cc2)[C@H](/C=C/CCC[C@H](C)O)C1
InChIInChI=1S/C28H42O8/c1-21(29)7-5-4-6-8-23-17-25(36-20-34-16-15-32-2)18-26(23)27(13-14-28(30)31)35-19-22-9-11-24(33-3)12-10-22/h6,8-14,21,23,25-27,29H,4-5,7,15-20H2,1-3H3,(H,30,31)/b8-6+,14-13+/t21-,23+,25-,26+,27+/m0/s1
InChIKeyNJZWPLWWBUSYMC-DMBSAINLSA-N
MW506.64 g/mol
LogP4.36
Rot. Bonds18

About (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid

(E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid (PubChem CID 11124015) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid
PubChem CID11124015
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name(E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid
SMILESCOCCOCO[C@@H]1C[C@@H]([C@@H](/C=C/C(=O)O)OCc2ccc(OC)cc2)[C@H](/C=C/CCC[C@H](C)O)C1
InChIInChI=1S/C28H42O8/c1-21(29)7-5-4-6-8-23-17-25(36-20-34-16-15-32-2)18-26(23)27(13-14-28(30)31)35-19-22-9-11-24(33-3)12-10-22/h6,8-14,21,23,25-27,29H,4-5,7,15-20H2,1-3H3,(H,30,31)/b8-6+,14-13+/t21-,23+,25-,26+,27+/m0/s1
InChIKeyNJZWPLWWBUSYMC-DMBSAINLSA-N
XLogP4.36
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid with MolForge

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Related Compounds

ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate
CID 10862358
but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 142724537
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
(2R,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 135011021
(E)-4-(4-methoxyphenyl)but-2-enoic acid
CID 67215752
4-(4-methoxyphenyl)but-2-enoic acid
CID 57252854
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
CID 10893760
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 121458348
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid?
The IUPAC name of (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid (CID 11124015) is (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid.
What is the SMILES notation for (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid?
The canonical SMILES for (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid is COCCOCO[C@@H]1C[C@@H]([C@@H](/C=C/C(=O)O)OCc2ccc(OC)cc2)[C@H](/C=C/CCC[C@H](C)O)C1.
What is the InChIKey of (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid?
The InChIKey is NJZWPLWWBUSYMC-DMBSAINLSA-N. The full InChI is InChI=1S/C28H42O8/c1-21(29)7-5-4-6-8-23-17-25(36-20-34-16-15-32-2)18-26(23)27(13-14-28(30)31)35-19-22-9-11-24(33-3)12-10-22/h6,8-14,21,23,25-27,29H,4-5,7,15-20H2,1-3H3,(H,30,31)/b8-6+,14-13+/t21-,23+,25-,26+,27+/m0/s1.
What are the key properties of (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid?
(E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid has a molecular weight of 506.64 g/mol, XLogP of 4.36, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(1R,2S,4S)-2-[(E,6S)-6-hydroxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentyl]-4-[(4-methoxyphenyl)methoxy]but-2-enoic acid is sourced from PubChem (CID 11124015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).