dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C11H14O5 — CID 51020823

IUPACdimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1C2O
InChIInChI=1S/C11H14O5/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-9,12H,1-2H3/t5-,6+,7-,8-,9?/m1/s1
InChIKeyCOADBYDEJKEQTC-NEIVSKJXSA-N
MW226.23 g/mol
LogP-0.26
Rot. Bonds2

About dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 51020823) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID51020823
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1C2O
InChIInChI=1S/C11H14O5/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-9,12H,1-2H3/t5-,6+,7-,8-,9?/m1/s1
InChIKeyCOADBYDEJKEQTC-NEIVSKJXSA-N
XLogP-0.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 162969489
3-Methoxycarbonylmethyl-2-(cis-2-pentenyl)-cyclopentanol
CID 10059594
methyl 2-[3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 14037102
methyl (3aR,4S,5R,7aS)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398078
Isopropyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129739737
Methyl 2,3-di-epi-cucurbate
CID 91747484
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 7,7-dimethoxy-
CID 556633
Bicyclo[3.3.0]oct-3-ene-2-carboxylic acid, 7-hydroxy-
CID 571589

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 51020823) is dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1C2O.
What is the InChIKey of dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is COADBYDEJKEQTC-NEIVSKJXSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-9,12H,1-2H3/t5-,6+,7-,8-,9?/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 51020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).