methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate

C14H18O4 — CID 10879521

IUPACmethyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12C=CC3(C[C@@H]1C=CCC2)OCCO3
InChIInChI=1S/C14H18O4/c1-16-12(15)13-5-3-2-4-11(13)10-14(7-6-13)17-8-9-18-14/h2,4,6-7,11H,3,5,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyQEDKPKKABJWWCS-AAEUAGOBSA-N
MW250.29 g/mol
LogP1.82
Rot. Bonds1

About methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate

methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate (PubChem CID 10879521) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate.

Molecular Properties

Compound Namemethyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate
PubChem CID10879521
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12C=CC3(C[C@@H]1C=CCC2)OCCO3
InChIInChI=1S/C14H18O4/c1-16-12(15)13-5-3-2-4-11(13)10-14(7-6-13)17-8-9-18-14/h2,4,6-7,11H,3,5,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyQEDKPKKABJWWCS-AAEUAGOBSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate?
The IUPAC name of methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate (CID 10879521) is methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate.
What is the SMILES notation for methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate?
The canonical SMILES for methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate is COC(=O)[C@@]12C=CC3(C[C@@H]1C=CCC2)OCCO3.
What is the InChIKey of methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate?
The InChIKey is QEDKPKKABJWWCS-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-12(15)13-5-3-2-4-11(13)10-14(7-6-13)17-8-9-18-14/h2,4,6-7,11H,3,5,8-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate?
methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'aS,8'aR)-spiro[1,3-dioxolane-2,2'-1,5,6,8a-tetrahydronaphthalene]-4'a-carboxylate is sourced from PubChem (CID 10879521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).