(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one

C38H54O5 — CID 10930011

IUPAC(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCCOC(C)OCC)OCc1ccccc1
InChIInChI=1S/C38H54O5/c1-4-6-12-23-34(42-29-32-19-13-10-14-20-32)25-26-36-35(24-17-8-7-9-18-27-41-31(3)40-5-2)37(39)28-38(36)43-30-33-21-15-11-16-22-33/h8,10-11,13-17,19-22,25-26,31,34-36,38H,4-7,9,12,18,23-24,27-30H2,1-3H3/b17-8-,26-25+/t31?,34-,35+,36+,38+/m0/s1
InChIKeyRYMRXVKYDKRZIH-TVTJFYFDSA-N
MW590.85 g/mol
LogP9.01
Rot. Bonds22

About (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one

(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one (PubChem CID 10930011) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one
PubChem CID10930011
Molecular FormulaC38H54O5
Molecular Weight590.85 g/mol
Exact Mass590.40
IUPAC Name(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCCOC(C)OCC)OCc1ccccc1
InChIInChI=1S/C38H54O5/c1-4-6-12-23-34(42-29-32-19-13-10-14-20-32)25-26-36-35(24-17-8-7-9-18-27-41-31(3)40-5-2)37(39)28-38(36)43-30-33-21-15-11-16-22-33/h8,10-11,13-17,19-22,25-26,31,34-36,38H,4-7,9,12,18,23-24,27-30H2,1-3H3/b17-8-,26-25+/t31?,34-,35+,36+,38+/m0/s1
InChIKeyRYMRXVKYDKRZIH-TVTJFYFDSA-N
XLogP9.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 59.01
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'}

Analyze (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one with MolForge

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Related Compounds

(1S,2S,3R,5R)-3-phenylmethoxy-2-[(E,3S)-3-phenylmethoxyoct-1-enyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10884627
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
CID 70566671
(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid
CID 70251780
(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one
CID 59075799
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57100557
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dienal
CID 11449051
methyl (E)-7-[(1R,2R,3R)-5-oxo-2-[(E,3S)-5-phenyl-3-triethylsilyloxypent-1-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate
CID 46913236
(E)-1-(1-ethoxyethoxy)heptadec-8-ene
CID 10496409

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one (CID 10930011) is (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one is CCCCC[C@@H](/C=C/[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCCOC(C)OCC)OCc1ccccc1.
What is the InChIKey of (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is RYMRXVKYDKRZIH-TVTJFYFDSA-N. The full InChI is InChI=1S/C38H54O5/c1-4-6-12-23-34(42-29-32-19-13-10-14-20-32)25-26-36-35(24-17-8-7-9-18-27-41-31(3)40-5-2)37(39)28-38(36)43-30-33-21-15-11-16-22-33/h8,10-11,13-17,19-22,25-26,31,34-36,38H,4-7,9,12,18,23-24,27-30H2,1-3H3/b17-8-,26-25+/t31?,34-,35+,36+,38+/m0/s1.
What are the key properties of (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 590.85 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 10930011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).