dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate

C29H44O10 — CID 11071724

IUPACdimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
SMILESCOC(=O)[C@@H]1[C@@H](/C=C\C=C\CC(CC/C(C)=C\C2COC(C)(C)O2)(C(=O)OC)C(=O)OC)CCC1(OC)OC
InChIInChI=1S/C29H44O10/c1-20(18-22-19-38-27(2,3)39-22)13-16-28(25(31)34-5,26(32)35-6)15-11-9-10-12-21-14-17-29(36-7,37-8)23(21)24(30)33-4/h9-12,18,21-23H,13-17,19H2,1-8H3/b11-9+,12-10-,20-18-/t21-,22?,23-/m0/s1
InChIKeyWQFSKOXDBXBXOG-GTMOJWKQSA-N
MW552.66 g/mol
LogP3.89
Rot. Bonds13

About dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate

dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate (PubChem CID 11071724) has the molecular formula C29H44O10 and a molecular weight of 552.66 g/mol. Its IUPAC name is dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
PubChem CID11071724
Molecular FormulaC29H44O10
Molecular Weight552.66 g/mol
Exact Mass552.29
IUPAC Namedimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
SMILESCOC(=O)[C@@H]1[C@@H](/C=C\C=C\CC(CC/C(C)=C\C2COC(C)(C)O2)(C(=O)OC)C(=O)OC)CCC1(OC)OC
InChIInChI=1S/C29H44O10/c1-20(18-22-19-38-27(2,3)39-22)13-16-28(25(31)34-5,26(32)35-6)15-11-9-10-12-21-14-17-29(36-7,37-8)23(21)24(30)33-4/h9-12,18,21-23H,13-17,19H2,1-8H3/b11-9+,12-10-,20-18-/t21-,22?,23-/m0/s1
InChIKeyWQFSKOXDBXBXOG-GTMOJWKQSA-N
XLogP3.89
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate with MolForge

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Related Compounds

dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135068713

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate (CID 11071724) is dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate is COC(=O)[C@@H]1[C@@H](/C=C\C=C\CC(CC/C(C)=C\C2COC(C)(C)O2)(C(=O)OC)C(=O)OC)CCC1(OC)OC.
What is the InChIKey of dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
The InChIKey is WQFSKOXDBXBXOG-GTMOJWKQSA-N. The full InChI is InChI=1S/C29H44O10/c1-20(18-22-19-38-27(2,3)39-22)13-16-28(25(31)34-5,26(32)35-6)15-11-9-10-12-21-14-17-29(36-7,37-8)23(21)24(30)33-4/h9-12,18,21-23H,13-17,19H2,1-8H3/b11-9+,12-10-,20-18-/t21-,22?,23-/m0/s1.
What are the key properties of dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate has a molecular weight of 552.66 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4Z)-5-[(1R,2R)-3,3-dimethoxy-2-methoxycarbonylcyclopentyl]penta-2,4-dienyl]-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate is sourced from PubChem (CID 11071724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).