3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate

C15H20O8 — CID 71769999

IUPAC3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate
SMILESCOCO[C@]1(C)C=C[C@@H](OC(=O)C(C(=O)OC)=C2OCCO2)C1
InChIInChI=1S/C15H20O8/c1-15(22-9-18-2)5-4-10(8-15)23-13(17)11(12(16)19-3)14-20-6-7-21-14/h4-5,10H,6-9H2,1-3H3/t10-,15-/m1/s1
InChIKeySZBMLHAMLZZUCC-MEBBXXQBSA-N
MW328.32 g/mol
LogP0.67
Rot. Bonds6

About 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate

3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate (PubChem CID 71769999) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate.

Molecular Properties

Compound Name3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate
PubChem CID71769999
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate
SMILESCOCO[C@]1(C)C=C[C@@H](OC(=O)C(C(=O)OC)=C2OCCO2)C1
InChIInChI=1S/C15H20O8/c1-15(22-9-18-2)5-4-10(8-15)23-13(17)11(12(16)19-3)14-20-6-7-21-14/h4-5,10H,6-9H2,1-3H3/t10-,15-/m1/s1
InChIKeySZBMLHAMLZZUCC-MEBBXXQBSA-N
XLogP0.67
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate
CID 71770136
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CID 58468045
methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
CID 163297842
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate
CID 70946008
methyl (5-oxo-2H-pyran-2-yl) carbonate
CID 14474060
methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
CID 10632822
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
methyl 2-[(4R)-2-hydroxy-4-(methoxymethoxy)oxan-2-yl]acetate
CID 135060233
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
CID 10262930
methyl (2R,3Z,3aR)-3-(2-methoxyethylidene)-1,1-dimethyl-2,3a,4,5-tetrahydropentalene-2-carboxylate
CID 177427712

Frequently Asked Questions

What is the IUPAC name of 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate?
The IUPAC name of 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate (CID 71769999) is 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate.
What is the SMILES notation for 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate?
The canonical SMILES for 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate is COCO[C@]1(C)C=C[C@@H](OC(=O)C(C(=O)OC)=C2OCCO2)C1.
What is the InChIKey of 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate?
The InChIKey is SZBMLHAMLZZUCC-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H20O8/c1-15(22-9-18-2)5-4-10(8-15)23-13(17)11(12(16)19-3)14-20-6-7-21-14/h4-5,10H,6-9H2,1-3H3/t10-,15-/m1/s1.
What are the key properties of 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate?
3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate has a molecular weight of 328.32 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate is sourced from PubChem (CID 71769999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).