methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate

C14H20O4 — CID 12036758

IUPACmethyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
SMILESCOC(=O)C12CCCC=C1CC1(CC2)OCCO1
InChIInChI=1S/C14H20O4/c1-16-12(15)13-5-3-2-4-11(13)10-14(7-6-13)17-8-9-18-14/h4H,2-3,5-10H2,1H3
InChIKeyPBIRUNSUIWKNBB-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.18
Rot. Bonds1

About methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate

methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate (PubChem CID 12036758) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate.

Molecular Properties

Compound Namemethyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
PubChem CID12036758
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
SMILESCOC(=O)C12CCCC=C1CC1(CC2)OCCO1
InChIInChI=1S/C14H20O4/c1-16-12(15)13-5-3-2-4-11(13)10-14(7-6-13)17-8-9-18-14/h4H,2-3,5-10H2,1H3
InChIKeyPBIRUNSUIWKNBB-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(cyclopenten-1-yl)cyclopentane-1-carboxylate
CID 11819967
spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-ylmethanol
CID 567532
8a-ethenylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]
CID 102215184
methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59030563
(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 11183650
methyl (1R)-1-(cyclopenten-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349570
methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride
CID 138040197
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
methyl 8',8'-dimethyl-7'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6-tetrahydronaphthalene]-4'a-carboxylate
CID 23631609
methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate
CID 10822416
methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate
CID 116999937
methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
CID 13479340

Frequently Asked Questions

What is the IUPAC name of methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate?
The IUPAC name of methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate (CID 12036758) is methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate.
What is the SMILES notation for methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate?
The canonical SMILES for methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate is COC(=O)C12CCCC=C1CC1(CC2)OCCO1.
What is the InChIKey of methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate?
The InChIKey is PBIRUNSUIWKNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-16-12(15)13-5-3-2-4-11(13)10-14(7-6-13)17-8-9-18-14/h4H,2-3,5-10H2,1H3.
What are the key properties of methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate?
methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate is sourced from PubChem (CID 12036758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).