methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H20O4 — CID 51014980

IUPACmethyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H20O4/c1-14(2)17-7-10(18-14)11-8-4-5-9(6-8)12(11)13(15)16-3/h4-5,8-12H,6-7H2,1-3H3/t8-,9+,10+,11+,12-/m0/s1
InChIKeyUSDBKQWWJZGXCN-KQSJRHEJSA-N
MW252.31 g/mol
LogP1.75
Rot. Bonds2

About methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 51014980) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID51014980
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H20O4/c1-14(2)17-7-10(18-14)11-8-4-5-9(6-8)12(11)13(15)16-3/h4-5,8-12H,6-7H2,1-3H3/t8-,9+,10+,11+,12-/m0/s1
InChIKeyUSDBKQWWJZGXCN-KQSJRHEJSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 51014980) is methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is USDBKQWWJZGXCN-KQSJRHEJSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2)17-7-10(18-14)11-8-4-5-9(6-8)12(11)13(15)16-3/h4-5,8-12H,6-7H2,1-3H3/t8-,9+,10+,11+,12-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 51014980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).