5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene

C28H35F3O4 — CID 166643312

IUPAC5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene
SMILESCOC1(OC)OC(C(F)(F)F)=C2Cc3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3OC21
InChIInChI=1S/C28H35F3O4/c1-25(2,3)19-9-18-10-20-23(27(29,30)31)35-28(32-4,33-5)24(20)34-22(18)21(11-19)26-12-15-6-16(13-26)8-17(7-15)14-26/h9,11,15-17,24H,6-8,10,12-14H2,1-5H3
InChIKeyCKUVURPQTGYAIB-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.55
Rot. Bonds3

About 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene

5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene (PubChem CID 166643312) has the molecular formula C28H35F3O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene.

Molecular Properties

Compound Name5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene
PubChem CID166643312
Molecular FormulaC28H35F3O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene
SMILESCOC1(OC)OC(C(F)(F)F)=C2Cc3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3OC21
InChIInChI=1S/C28H35F3O4/c1-25(2,3)19-9-18-10-20-23(27(29,30)31)35-28(32-4,33-5)24(20)34-22(18)21(11-19)26-12-15-6-16(13-26)8-17(7-15)14-26/h9,11,15-17,24H,6-8,10,12-14H2,1-5H3
InChIKeyCKUVURPQTGYAIB-UHFFFAOYSA-N
XLogP6.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene?
The IUPAC name of 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene (CID 166643312) is 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene.
What is the SMILES notation for 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene?
The canonical SMILES for 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene is COC1(OC)OC(C(F)(F)F)=C2Cc3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3OC21.
What is the InChIKey of 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene?
The InChIKey is CKUVURPQTGYAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O4/c1-25(2,3)19-9-18-10-20-23(27(29,30)31)35-28(32-4,33-5)24(20)34-22(18)21(11-19)26-12-15-6-16(13-26)8-17(7-15)14-26/h9,11,15-17,24H,6-8,10,12-14H2,1-5H3.
What are the key properties of 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene?
5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene has a molecular weight of 492.58 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-7-tert-butyl-3,3-dimethoxy-1-(trifluoromethyl)-3a,9-dihydrofuro[3,4-b]chromene is sourced from PubChem (CID 166643312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).