methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate

C16H24O4 — CID 134996731

IUPACmethyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
SMILESC=C1CCC[C@@H]2[C@@]3(CC[C@]2(C(=O)OC)C1)COC(O)C3
InChIInChI=1S/C16H24O4/c1-11-4-3-5-12-15(9-13(17)20-10-15)6-7-16(12,8-11)14(18)19-2/h12-13,17H,1,3-10H2,2H3/t12-,13?,15-,16+/m1/s1
InChIKeyXYJYRASJWAICPX-WPXLMEDKSA-N
MW280.36 g/mol
LogP2.41
Rot. Bonds1

About methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate

methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate (PubChem CID 134996731) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
PubChem CID134996731
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
SMILESC=C1CCC[C@@H]2[C@@]3(CC[C@]2(C(=O)OC)C1)COC(O)C3
InChIInChI=1S/C16H24O4/c1-11-4-3-5-12-15(9-13(17)20-10-15)6-7-16(12,8-11)14(18)19-2/h12-13,17H,1,3-10H2,2H3/t12-,13?,15-,16+/m1/s1
InChIKeyXYJYRASJWAICPX-WPXLMEDKSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-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

Aplyviolene
CID 10090952
chelonaplysin B
CID 23426866
Chelonaplysin C
CID 44567071
dendrillolide A
CID 44584609
cheloviolene B
CID 23427491
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 22832207
(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 23427490
methyl (1S)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134875429
methyl (1S)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134922733
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
methyl (1S,3aS,8aR)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 135077558
[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 14465604

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate?
The IUPAC name of methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate (CID 134996731) is methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate.
What is the SMILES notation for methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate?
The canonical SMILES for methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate is C=C1CCC[C@@H]2[C@@]3(CC[C@]2(C(=O)OC)C1)COC(O)C3.
What is the InChIKey of methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate?
The InChIKey is XYJYRASJWAICPX-WPXLMEDKSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-4-3-5-12-15(9-13(17)20-10-15)6-7-16(12,8-11)14(18)19-2/h12-13,17H,1,3-10H2,2H3/t12-,13?,15-,16+/m1/s1.
What are the key properties of methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate?
methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate is sourced from PubChem (CID 134996731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).