(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one

C18H28O4 — CID 10946773

IUPAC(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
SMILESCOCCOCO[C@H]1C(=O)[C@H]2[C@H]3[C@@H]4CC(C)(C)C[C@@H]4[C@]1(C)[C@@H]23
InChIInChI=1S/C18H28O4/c1-17(2)7-10-11(8-17)18(3)14-12(10)13(14)15(19)16(18)22-9-21-6-5-20-4/h10-14,16H,5-9H2,1-4H3/t10-,11+,12-,13+,14-,16+,18-/m1/s1
InChIKeyCAGKYWIUSJUWAX-HMFDNVCISA-N
MW308.42 g/mol
LogP2.51
Rot. Bonds6

About (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one

(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one (PubChem CID 10946773) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
PubChem CID10946773
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
SMILESCOCCOCO[C@H]1C(=O)[C@H]2[C@H]3[C@@H]4CC(C)(C)C[C@@H]4[C@]1(C)[C@@H]23
InChIInChI=1S/C18H28O4/c1-17(2)7-10-11(8-17)18(3)14-12(10)13(14)15(19)16(18)22-9-21-6-5-20-4/h10-14,16H,5-9H2,1-4H3/t10-,11+,12-,13+,14-,16+,18-/m1/s1
InChIKeyCAGKYWIUSJUWAX-HMFDNVCISA-N
XLogP2.51
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 ≤ 52.51
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'}

Analyze (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-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 (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one?
The IUPAC name of (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one (CID 10946773) is (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one.
What is the SMILES notation for (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one?
The canonical SMILES for (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one is COCCOCO[C@H]1C(=O)[C@H]2[C@H]3[C@@H]4CC(C)(C)C[C@@H]4[C@]1(C)[C@@H]23.
What is the InChIKey of (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one?
The InChIKey is CAGKYWIUSJUWAX-HMFDNVCISA-N. The full InChI is InChI=1S/C18H28O4/c1-17(2)7-10-11(8-17)18(3)14-12(10)13(14)15(19)16(18)22-9-21-6-5-20-4/h10-14,16H,5-9H2,1-4H3/t10-,11+,12-,13+,14-,16+,18-/m1/s1.
What are the key properties of (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one?
(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one has a molecular weight of 308.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one is sourced from PubChem (CID 10946773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).