(2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan

C18H34O3 — CID 5273069

IUPAC(2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan
SMILESCCCCOC[C@H]1O[C@@H]2CC(C)(C)C[C@@H]2[C@H]1OCCCC
InChIInChI=1S/C18H34O3/c1-5-7-9-19-13-16-17(20-10-8-6-2)14-11-18(3,4)12-15(14)21-16/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17+/m0/s1
InChIKeyYDARZQJTPHZNDI-YLFCFFPRSA-N
MW298.47 g/mol
LogP4.19
Rot. Bonds9

About (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan

(2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan (PubChem CID 5273069) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan.

Molecular Properties

Compound Name(2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan
PubChem CID5273069
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan
SMILESCCCCOC[C@H]1O[C@@H]2CC(C)(C)C[C@@H]2[C@H]1OCCCC
InChIInChI=1S/C18H34O3/c1-5-7-9-19-13-16-17(20-10-8-6-2)14-11-18(3,4)12-15(14)21-16/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17+/m0/s1
InChIKeyYDARZQJTPHZNDI-YLFCFFPRSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan?
The IUPAC name of (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan (CID 5273069) is (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan.
What is the SMILES notation for (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan?
The canonical SMILES for (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan is CCCCOC[C@H]1O[C@@H]2CC(C)(C)C[C@@H]2[C@H]1OCCCC.
What is the InChIKey of (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan?
The InChIKey is YDARZQJTPHZNDI-YLFCFFPRSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-7-9-19-13-16-17(20-10-8-6-2)14-11-18(3,4)12-15(14)21-16/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan?
(2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan has a molecular weight of 298.47 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aR)-3-butoxy-2-(butoxymethyl)-5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan is sourced from PubChem (CID 5273069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).