methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate

C17H26O4 — CID 14465194

IUPACmethyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
SMILESC=C1C[C@@H]2[C@@H](OCOC)C(C)(C)C[C@]2(CC(=O)OC)C1=C
InChIInChI=1S/C17H26O4/c1-11-7-13-15(21-10-19-5)16(3,4)9-17(13,12(11)2)8-14(18)20-6/h13,15H,1-2,7-10H2,3-6H3/t13-,15-,17-/m1/s1
InChIKeyYEDXEACIQZZZPH-FRFSOERESA-N
MW294.39 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate

methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate (PubChem CID 14465194) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
PubChem CID14465194
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
SMILESC=C1C[C@@H]2[C@@H](OCOC)C(C)(C)C[C@]2(CC(=O)OC)C1=C
InChIInChI=1S/C17H26O4/c1-11-7-13-15(21-10-19-5)16(3,4)9-17(13,12(11)2)8-14(18)20-6/h13,15H,1-2,7-10H2,3-6H3/t13-,15-,17-/m1/s1
InChIKeyYEDXEACIQZZZPH-FRFSOERESA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate (CID 14465194) is methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate is C=C1C[C@@H]2[C@@H](OCOC)C(C)(C)C[C@]2(CC(=O)OC)C1=C.
What is the InChIKey of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
The InChIKey is YEDXEACIQZZZPH-FRFSOERESA-N. The full InChI is InChI=1S/C17H26O4/c1-11-7-13-15(21-10-19-5)16(3,4)9-17(13,12(11)2)8-14(18)20-6/h13,15H,1-2,7-10H2,3-6H3/t13-,15-,17-/m1/s1.
What are the key properties of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate has a molecular weight of 294.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate is sourced from PubChem (CID 14465194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).