dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate

C30H46O9 — CID 10437560

IUPACdimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
SMILESCCCCC/C=C/C(CC(=O)OCC)C1[C@H](C(C(=O)OC)C(=O)OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C30H46O9/c1-6-8-9-10-13-16-21(19-26(33)39-7-2)27-22(17-14-11-12-15-18-25(32)36-3)24(31)20-23(27)28(29(34)37-4)30(35)38-5/h11,13-14,16,21-23,27-28H,6-10,12,15,17-20H2,1-5H3/b14-11-,16-13+/t21?,22-,23+,27?/m0/s1
InChIKeyMNFZUONZZAULQA-INOXYIPUSA-N
MW550.69 g/mol
LogP4.77
Rot. Bonds18

About dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate

dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate (PubChem CID 10437560) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
PubChem CID10437560
Molecular FormulaC30H46O9
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Namedimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
SMILESCCCCC/C=C/C(CC(=O)OCC)C1[C@H](C(C(=O)OC)C(=O)OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C30H46O9/c1-6-8-9-10-13-16-21(19-26(33)39-7-2)27-22(17-14-11-12-15-18-25(32)36-3)24(31)20-23(27)28(29(34)37-4)30(35)38-5/h11,13-14,16,21-23,27-28H,6-10,12,15,17-20H2,1-5H3/b14-11-,16-13+/t21?,22-,23+,27?/m0/s1
InChIKeyMNFZUONZZAULQA-INOXYIPUSA-N
XLogP4.77
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate with MolForge

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Related Compounds

propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14311118
Ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 53804604
(1R,7S,11Z,13S)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5,15-trione
CID 44281499
(1R,2R,2'E)-2-(5'-ethoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid methyl ester
CID 171118572
(1R,2R,2'E)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester
CID 171118573
ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate
CID 54277853
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
CID 12682006
diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate
CID 12846320
trimethyl(10E,12E)-cis-bicyclo[12.3.0] heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
CID 15193894

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate (CID 10437560) is dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate is CCCCC/C=C/C(CC(=O)OCC)C1[C@H](C(C(=O)OC)C(=O)OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
The InChIKey is MNFZUONZZAULQA-INOXYIPUSA-N. The full InChI is InChI=1S/C30H46O9/c1-6-8-9-10-13-16-21(19-26(33)39-7-2)27-22(17-14-11-12-15-18-25(32)36-3)24(31)20-23(27)28(29(34)37-4)30(35)38-5/h11,13-14,16,21-23,27-28H,6-10,12,15,17-20H2,1-5H3/b14-11-,16-13+/t21?,22-,23+,27?/m0/s1.
What are the key properties of dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate?
dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate has a molecular weight of 550.69 g/mol, XLogP of 4.77, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate is sourced from PubChem (CID 10437560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).