methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate

C18H26O5 — CID 10448808

IUPACmethyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCCC21OCC(C)(C)CO1
InChIInChI=1S/C18H26O5/c1-16(2)10-22-18(23-11-16)7-5-6-12-8-14(19)13(15(20)21-4)9-17(12,18)3/h8,13H,5-7,9-11H2,1-4H3/t13-,17+/m1/s1
InChIKeyHPNWRWYJRAAORB-DYVFJYSZSA-N
MW322.40 g/mol
LogP2.63
Rot. Bonds1

About methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate

methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate (PubChem CID 10448808) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate
PubChem CID10448808
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCCC21OCC(C)(C)CO1
InChIInChI=1S/C18H26O5/c1-16(2)10-22-18(23-11-16)7-5-6-12-8-14(19)13(15(20)21-4)9-17(12,18)3/h8,13H,5-7,9-11H2,1-4H3/t13-,17+/m1/s1
InChIKeyHPNWRWYJRAAORB-DYVFJYSZSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate?
The IUPAC name of methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate (CID 10448808) is methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate?
The canonical SMILES for methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate is COC(=O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCCC21OCC(C)(C)CO1.
What is the InChIKey of methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate?
The InChIKey is HPNWRWYJRAAORB-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H26O5/c1-16(2)10-22-18(23-11-16)7-5-6-12-8-14(19)13(15(20)21-4)9-17(12,18)3/h8,13H,5-7,9-11H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate?
methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate is sourced from PubChem (CID 10448808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).