methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C18H28O5 — CID 134905755

IUPACmethyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@]2(C)[C@@H](OC3CCCCO3)CCC[C@@H]12
InChIInChI=1S/C18H28O5/c1-18-10-9-13(19)16(17(20)21-2)12(18)6-5-7-14(18)23-15-8-3-4-11-22-15/h12,14-16H,3-11H2,1-2H3/t12-,14-,15?,16-,18-/m0/s1
InChIKeyKJJJCLYPGBCEEL-FQAWKJHUSA-N
MW324.42 g/mol
LogP2.86
Rot. Bonds3

About methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 134905755) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID134905755
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@]2(C)[C@@H](OC3CCCCO3)CCC[C@@H]12
InChIInChI=1S/C18H28O5/c1-18-10-9-13(19)16(17(20)21-2)12(18)6-5-7-14(18)23-15-8-3-4-11-22-15/h12,14-16H,3-11H2,1-2H3/t12-,14-,15?,16-,18-/m0/s1
InChIKeyKJJJCLYPGBCEEL-FQAWKJHUSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 134905755) is methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@]2(C)[C@@H](OC3CCCCO3)CCC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is KJJJCLYPGBCEEL-FQAWKJHUSA-N. The full InChI is InChI=1S/C18H28O5/c1-18-10-9-13(19)16(17(20)21-2)12(18)6-5-7-14(18)23-15-8-3-4-11-22-15/h12,14-16H,3-11H2,1-2H3/t12-,14-,15?,16-,18-/m0/s1.
What are the key properties of methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134905755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).