(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

C18H31FO3 — CID 154936744

IUPAC(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESCC(C)(F)CCOC(C)(C)CC1O[C@H]2CC/C=C\CC[C@H]2O1
InChIInChI=1S/C18H31FO3/c1-17(2,19)11-12-20-18(3,4)13-16-21-14-9-7-5-6-8-10-15(14)22-16/h5-6,14-16H,7-13H2,1-4H3/b6-5-/t14-,15+,16?
InChIKeyDAULIARKYYWOPY-RFVHFWHVSA-N
MW314.44 g/mol
LogP4.55
Rot. Bonds6

About (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (PubChem CID 154936744) has the molecular formula C18H31FO3 and a molecular weight of 314.44 g/mol. Its IUPAC name is (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
PubChem CID154936744
Molecular FormulaC18H31FO3
Molecular Weight314.44 g/mol
Exact Mass314.23
IUPAC Name(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESCC(C)(F)CCOC(C)(C)CC1O[C@H]2CC/C=C\CC[C@H]2O1
InChIInChI=1S/C18H31FO3/c1-17(2,19)11-12-20-18(3,4)13-16-21-14-9-7-5-6-8-10-15(14)22-16/h5-6,14-16H,7-13H2,1-4H3/b6-5-/t14-,15+,16?
InChIKeyDAULIARKYYWOPY-RFVHFWHVSA-N
XLogP4.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The IUPAC name of (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (CID 154936744) is (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.
What is the SMILES notation for (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The canonical SMILES for (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is CC(C)(F)CCOC(C)(C)CC1O[C@H]2CC/C=C\CC[C@H]2O1.
What is the InChIKey of (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The InChIKey is DAULIARKYYWOPY-RFVHFWHVSA-N. The full InChI is InChI=1S/C18H31FO3/c1-17(2,19)11-12-20-18(3,4)13-16-21-14-9-7-5-6-8-10-15(14)22-16/h5-6,14-16H,7-13H2,1-4H3/b6-5-/t14-,15+,16?.
What are the key properties of (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
(3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole has a molecular weight of 314.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,9aR)-2-[2-(3-fluoro-3-methylbutoxy)-2-methylpropyl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is sourced from PubChem (CID 154936744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).