methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate

C12H18O5 — CID 11241964

IUPACmethyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate
SMILESC=C1[C@H](CC(=O)OC)C[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C12H18O5/c1-7-9(5-12(15)16-3)4-10(6-11(7)14)17-8(2)13/h9-11,14H,1,4-6H2,2-3H3/t9-,10+,11-/m0/s1
InChIKeyLQJIALQWSBQAHE-AXFHLTTASA-N
MW242.27 g/mol
LogP0.81
Rot. Bonds3

About methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate

methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate (PubChem CID 11241964) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate
PubChem CID11241964
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate
SMILESC=C1[C@H](CC(=O)OC)C[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C12H18O5/c1-7-9(5-12(15)16-3)4-10(6-11(7)14)17-8(2)13/h9-11,14H,1,4-6H2,2-3H3/t9-,10+,11-/m0/s1
InChIKeyLQJIALQWSBQAHE-AXFHLTTASA-N
XLogP0.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate (CID 11241964) is methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate is C=C1[C@H](CC(=O)OC)C[C@@H](OC(C)=O)C[C@@H]1O.
What is the InChIKey of methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
The InChIKey is LQJIALQWSBQAHE-AXFHLTTASA-N. The full InChI is InChI=1S/C12H18O5/c1-7-9(5-12(15)16-3)4-10(6-11(7)14)17-8(2)13/h9-11,14H,1,4-6H2,2-3H3/t9-,10+,11-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate has a molecular weight of 242.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 11241964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).