4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate

C36H56O8 — CID 160622548

IUPAC4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
SMILESC=CCC[C@@H]1C[C@@]1(C)OC(=O)C[C@H](C(=O)OC)C1CCCC1.C=CCC[C@H]1C[C@]1(C)OC(=O)C[C@H](C(=O)OC)C1CCCC1
InChIInChI=1S/2C18H28O4/c2*1-4-5-10-14-12-18(14,2)22-16(19)11-15(17(20)21-3)13-8-6-7-9-13/h2*4,13-15H,1,5-12H2,2-3H3/t14-,15+,18-;14-,15-,18-/m10/s1
InChIKeyRGWRGJWEJBKOPD-HMYOEDFGSA-N
MW616.84 g/mol
LogP7.29
Rot. Bonds16

About 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate

4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate (PubChem CID 160622548) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate.

Molecular Properties

Compound Name4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
PubChem CID160622548
Molecular FormulaC36H56O8
Molecular Weight616.84 g/mol
Exact Mass616.40
IUPAC Name4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
SMILESC=CCC[C@@H]1C[C@@]1(C)OC(=O)C[C@H](C(=O)OC)C1CCCC1.C=CCC[C@H]1C[C@]1(C)OC(=O)C[C@H](C(=O)OC)C1CCCC1
InChIInChI=1S/2C18H28O4/c2*1-4-5-10-14-12-18(14,2)22-16(19)11-15(17(20)21-3)13-8-6-7-9-13/h2*4,13-15H,1,5-12H2,2-3H3/t14-,15+,18-;14-,15-,18-/m10/s1
InChIKeyRGWRGJWEJBKOPD-HMYOEDFGSA-N
XLogP7.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate with MolForge

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Related Compounds

(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
CID 66828478
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 66828477
1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate
CID 157074306
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane
CID 158258526
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
CID 102383216

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate?
The IUPAC name of 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate (CID 160622548) is 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate.
What is the SMILES notation for 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate?
The canonical SMILES for 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate is C=CCC[C@@H]1C[C@@]1(C)OC(=O)C[C@H](C(=O)OC)C1CCCC1.C=CCC[C@H]1C[C@]1(C)OC(=O)C[C@H](C(=O)OC)C1CCCC1.
What is the InChIKey of 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate?
The InChIKey is RGWRGJWEJBKOPD-HMYOEDFGSA-N. The full InChI is InChI=1S/2C18H28O4/c2*1-4-5-10-14-12-18(14,2)22-16(19)11-15(17(20)21-3)13-8-6-7-9-13/h2*4,13-15H,1,5-12H2,2-3H3/t14-,15+,18-;14-,15-,18-/m10/s1.
What are the key properties of 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate?
4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate has a molecular weight of 616.84 g/mol, XLogP of 7.29, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate is sourced from PubChem (CID 160622548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).