ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate

C24H36O5 — CID 10862358

IUPACethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](OCOC)C[C@H]1/C=C/CCC[C@H](C)OCc1ccccc1
InChIInChI=1S/C24H36O5/c1-4-27-24(25)23-16-22(29-18-26-3)15-21(23)14-10-5-7-11-19(2)28-17-20-12-8-6-9-13-20/h6,8-10,12-14,19,21-23H,4-5,7,11,15-18H2,1-3H3/b14-10+/t19-,21+,22-,23+/m0/s1
InChIKeyXEEPNDCIGBKWRM-SZAZLMKGSA-N
MW404.55 g/mol
LogP4.90
Rot. Bonds13

About ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate

ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate (PubChem CID 10862358) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate
PubChem CID10862358
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nameethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](OCOC)C[C@H]1/C=C/CCC[C@H](C)OCc1ccccc1
InChIInChI=1S/C24H36O5/c1-4-27-24(25)23-16-22(29-18-26-3)15-21(23)14-10-5-7-11-19(2)28-17-20-12-8-6-9-13-20/h6,8-10,12-14,19,21-23H,4-5,7,11,15-18H2,1-3H3/b14-10+/t19-,21+,22-,23+/m0/s1
InChIKeyXEEPNDCIGBKWRM-SZAZLMKGSA-N
XLogP4.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
(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
ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate
CID 10779880
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
ethyl 2-[6-(N-(2-carbamoyl-4-hydroxycyclopentanecarbonyl)anilino)hex-1-enyl]cyclopropane-1-carboxylate
CID 123986540
methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate
CID 10885595
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl N-[3-(methoxymethoxy)butyl]carbamate
CID 173199640
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate (CID 10862358) is ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H](OCOC)C[C@H]1/C=C/CCC[C@H](C)OCc1ccccc1.
What is the InChIKey of ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is XEEPNDCIGBKWRM-SZAZLMKGSA-N. The full InChI is InChI=1S/C24H36O5/c1-4-27-24(25)23-16-22(29-18-26-3)15-21(23)14-10-5-7-11-19(2)28-17-20-12-8-6-9-13-20/h6,8-10,12-14,19,21-23H,4-5,7,11,15-18H2,1-3H3/b14-10+/t19-,21+,22-,23+/m0/s1.
What are the key properties of ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate?
ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 10862358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).