(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

C18H28O4 — CID 12990866

IUPAC(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCOCCOCO[C@H]1C(=O)[C@H]2C=C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C
InChIInChI=1S/C18H28O4/c1-17(2)9-12-5-6-13-15(19)16(18(13,3)14(12)10-17)22-11-21-8-7-20-4/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13-,14+,16+,18+/m1/s1
InChIKeyHVSLOLNCPMLAIF-RIENRQNYSA-N
MW308.42 g/mol
LogP2.82
Rot. Bonds6

About (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (PubChem CID 12990866) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.

Molecular Properties

Compound Name(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
PubChem CID12990866
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCOCCOCO[C@H]1C(=O)[C@H]2C=C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C
InChIInChI=1S/C18H28O4/c1-17(2)9-12-5-6-13-15(19)16(18(13,3)14(12)10-17)22-11-21-8-7-20-4/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13-,14+,16+,18+/m1/s1
InChIKeyHVSLOLNCPMLAIF-RIENRQNYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one 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 (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The IUPAC name of (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (CID 12990866) is (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.
What is the SMILES notation for (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The canonical SMILES for (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is COCCOCO[C@H]1C(=O)[C@H]2C=C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C.
What is the InChIKey of (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The InChIKey is HVSLOLNCPMLAIF-RIENRQNYSA-N. The full InChI is InChI=1S/C18H28O4/c1-17(2)9-12-5-6-13-15(19)16(18(13,3)14(12)10-17)22-11-21-8-7-20-4/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13-,14+,16+,18+/m1/s1.
What are the key properties of (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one has a molecular weight of 308.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is sourced from PubChem (CID 12990866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).