methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C15H24O5 — CID 10902136

IUPACmethyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOCO[C@@H]1CCC[C@@H]2[C@@H](C(=O)OC)C(=O)CC[C@]21C
InChIInChI=1S/C15H24O5/c1-15-8-7-11(16)13(14(17)19-3)10(15)5-4-6-12(15)20-9-18-2/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15-/m1/s1
InChIKeyAVPYUBGUXNZMBN-BPGGGUHBSA-N
MW284.35 g/mol
LogP1.93
Rot. Bonds4

About methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10902136) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10902136
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOCO[C@@H]1CCC[C@@H]2[C@@H](C(=O)OC)C(=O)CC[C@]21C
InChIInChI=1S/C15H24O5/c1-15-8-7-11(16)13(14(17)19-3)10(15)5-4-6-12(15)20-9-18-2/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15-/m1/s1
InChIKeyAVPYUBGUXNZMBN-BPGGGUHBSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10902136) is methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COCO[C@@H]1CCC[C@@H]2[C@@H](C(=O)OC)C(=O)CC[C@]21C.
What is the InChIKey of methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is AVPYUBGUXNZMBN-BPGGGUHBSA-N. The full InChI is InChI=1S/C15H24O5/c1-15-8-7-11(16)13(14(17)19-3)10(15)5-4-6-12(15)20-9-18-2/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15-/m1/s1.
What are the key properties of methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10902136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).