methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate

C11H18O3 — CID 10397829

IUPACmethyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC2CCC[C@@]21O
InChIInChI=1S/C11H18O3/c1-14-10(12)7-9-5-4-8-3-2-6-11(8,9)13/h8-9,13H,2-7H2,1H3/t8?,9-,11+/m0/s1
InChIKeyBJLNHSQCDNIYLH-CAWIPBJDSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds2

About methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate

methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate (PubChem CID 10397829) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate
PubChem CID10397829
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC2CCC[C@@]21O
InChIInChI=1S/C11H18O3/c1-14-10(12)7-9-5-4-8-3-2-6-11(8,9)13/h8-9,13H,2-7H2,1H3/t8?,9-,11+/m0/s1
InChIKeyBJLNHSQCDNIYLH-CAWIPBJDSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate (CID 10397829) is methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate is COC(=O)C[C@@H]1CCC2CCC[C@@]21O.
What is the InChIKey of methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate?
The InChIKey is BJLNHSQCDNIYLH-CAWIPBJDSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-10(12)7-9-5-4-8-3-2-6-11(8,9)13/h8-9,13H,2-7H2,1H3/t8?,9-,11+/m0/s1.
What are the key properties of methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate?
methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-yl]acetate is sourced from PubChem (CID 10397829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).