methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate

C11H18O3 — CID 130762589

IUPACmethyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)C1(C)C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C11H18O3/c1-11(10(13)14-2)5-7-3-9(12)4-8(7)6-11/h7-9,12H,3-6H2,1-2H3/t7-,8+,9?,11?
InChIKeyBZEUIXIDJGFJEM-REMFIFCHSA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds1

About methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate

methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate (PubChem CID 130762589) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
PubChem CID130762589
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)C1(C)C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C11H18O3/c1-11(10(13)14-2)5-7-3-9(12)4-8(7)6-11/h7-9,12H,3-6H2,1-2H3/t7-,8+,9?,11?
InChIKeyBZEUIXIDJGFJEM-REMFIFCHSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 166484625
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
methyl 3-hydroxy-1-methoxycyclobutane-1-carboxylate
CID 137347052
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl (1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylate
CID 11471445

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate?
The IUPAC name of methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate (CID 130762589) is methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate is COC(=O)C1(C)C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate?
The InChIKey is BZEUIXIDJGFJEM-REMFIFCHSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(10(13)14-2)5-7-3-9(12)4-8(7)6-11/h7-9,12H,3-6H2,1-2H3/t7-,8+,9?,11?.
What are the key properties of methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate?
methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 130762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).