(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene

C18H32O3 — CID 11077319

IUPAC(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene
SMILESCOCCOCO[C@H]1CC[C@H]2C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C
InChIInChI=1S/C18H32O3/c1-17(2)10-13-9-14-5-6-16(18(14,3)15(13)11-17)21-12-20-8-7-19-4/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16+,18+/m1/s1
InChIKeyQOTQCCVKTHQAOB-IMPIEMTGSA-N
MW296.45 g/mol
LogP3.86
Rot. Bonds6

About (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene

(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene (PubChem CID 11077319) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene.

Molecular Properties

Compound Name(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene
PubChem CID11077319
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene
SMILESCOCCOCO[C@H]1CC[C@H]2C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C
InChIInChI=1S/C18H32O3/c1-17(2)10-13-9-14-5-6-16(18(14,3)15(13)11-17)21-12-20-8-7-19-4/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16+,18+/m1/s1
InChIKeyQOTQCCVKTHQAOB-IMPIEMTGSA-N
XLogP3.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene?
The IUPAC name of (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene (CID 11077319) is (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene.
What is the SMILES notation for (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene?
The canonical SMILES for (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene is COCCOCO[C@H]1CC[C@H]2C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C.
What is the InChIKey of (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene?
The InChIKey is QOTQCCVKTHQAOB-IMPIEMTGSA-N. The full InChI is InChI=1S/C18H32O3/c1-17(2)10-13-9-14-5-6-16(18(14,3)15(13)11-17)21-12-20-8-7-19-4/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16+,18+/m1/s1.
What are the key properties of (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene?
(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene has a molecular weight of 296.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene is sourced from PubChem (CID 11077319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).