methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H14O3 — CID 59710770

IUPACmethyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C2C=CC(C2O)[C@@H]1C
InChIInChI=1S/C10H14O3/c1-5-6-3-4-7(9(6)11)8(5)10(12)13-2/h3-9,11H,1-2H3/t5-,6?,7?,8+,9?/m0/s1
InChIKeyWCHRZFSQJJBNJS-UFSSTMQVSA-N
MW182.22 g/mol
LogP0.59
Rot. Bonds1

About methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59710770) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59710770
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C2C=CC(C2O)[C@@H]1C
InChIInChI=1S/C10H14O3/c1-5-6-3-4-7(9(6)11)8(5)10(12)13-2/h3-9,11H,1-2H3/t5-,6?,7?,8+,9?/m0/s1
InChIKeyWCHRZFSQJJBNJS-UFSSTMQVSA-N
XLogP0.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cucurbic acid
CID 6123064
(+)-Cucurbic acid
CID 5281159
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
(E)-2-(3-Hydroxy-2-(pent-2-en-1-yl)cyclopentyl)acetic acid
CID 441565
7-Iso-cucurbic acid
CID 14262447
2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 14262445
2-[(1R,2S,3S)-3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid
CID 86310507
2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 92975784
ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250183

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59710770) is methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1C2C=CC(C2O)[C@@H]1C.
What is the InChIKey of methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WCHRZFSQJJBNJS-UFSSTMQVSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-6-3-4-7(9(6)11)8(5)10(12)13-2/h3-9,11H,1-2H3/t5-,6?,7?,8+,9?/m0/s1.
What are the key properties of methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59710770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).