methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C17H28O3 — CID 134972846

IUPACmethyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@@H]1CCC(C)[C@]2(C)CCO
InChIInChI=1S/C17H28O3/c1-12-7-8-14-13(16(12,2)10-11-18)6-5-9-17(14,3)15(19)20-4/h6,12,14,18H,5,7-11H2,1-4H3/t12?,14-,16-,17-/m0/s1
InChIKeyPHEDBILKQPSREI-FTXSGDFPSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds3

About methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 134972846) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID134972846
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@@H]1CCC(C)[C@]2(C)CCO
InChIInChI=1S/C17H28O3/c1-12-7-8-14-13(16(12,2)10-11-18)6-5-9-17(14,3)15(19)20-4/h6,12,14,18H,5,7-11H2,1-4H3/t12?,14-,16-,17-/m0/s1
InChIKeyPHEDBILKQPSREI-FTXSGDFPSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 134972846) is methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC=C2[C@@H]1CCC(C)[C@]2(C)CCO.
What is the InChIKey of methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is PHEDBILKQPSREI-FTXSGDFPSA-N. The full InChI is InChI=1S/C17H28O3/c1-12-7-8-14-13(16(12,2)10-11-18)6-5-9-17(14,3)15(19)20-4/h6,12,14,18H,5,7-11H2,1-4H3/t12?,14-,16-,17-/m0/s1.
What are the key properties of methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134972846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).