methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate

C11H16O3 — CID 10987182

IUPACmethyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]2[C@H](C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-7-3-4-8(11(13)14-2)9(7)5-10(6)12/h4,6-7,9-10,12H,3,5H2,1-2H3/t6-,7-,9+,10-/m0/s1
InChIKeyNVVSARDPXJBKDU-MFDQJXRNSA-N
MW196.25 g/mol
LogP1.12
Rot. Bonds1

About methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate

methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 10987182) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
PubChem CID10987182
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]2[C@H](C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-7-3-4-8(11(13)14-2)9(7)5-10(6)12/h4,6-7,9-10,12H,3,5H2,1-2H3/t6-,7-,9+,10-/m0/s1
InChIKeyNVVSARDPXJBKDU-MFDQJXRNSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate (CID 10987182) is methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate is COC(=O)C1=CC[C@H]2[C@H](C)[C@@H](O)C[C@@H]12.
What is the InChIKey of methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is NVVSARDPXJBKDU-MFDQJXRNSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-7-3-4-8(11(13)14-2)9(7)5-10(6)12/h4,6-7,9-10,12H,3,5H2,1-2H3/t6-,7-,9+,10-/m0/s1.
What are the key properties of methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 10987182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).