3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate

C21H25BrF2O4 — CID 118620635

IUPAC3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
SMILESCC1=CCC2C(C1)c1c(O)cc(C(F)(F)C(=O)OCCCBr)cc1OC2(C)C
InChIInChI=1S/C21H25BrF2O4/c1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)28-20(15,2)3)21(23,24)19(26)27-8-4-7-22/h5,10-11,14-15,25H,4,6-9H2,1-3H3
InChIKeyBIUTVBZQLFOUJG-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.42
Rot. Bonds5

About 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate

3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate (PubChem CID 118620635) has the molecular formula C21H25BrF2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate.

Molecular Properties

Compound Name3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
PubChem CID118620635
Molecular FormulaC21H25BrF2O4
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
SMILESCC1=CCC2C(C1)c1c(O)cc(C(F)(F)C(=O)OCCCBr)cc1OC2(C)C
InChIInChI=1S/C21H25BrF2O4/c1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)28-20(15,2)3)21(23,24)19(26)27-8-4-7-22/h5,10-11,14-15,25H,4,6-9H2,1-3H3
InChIKeyBIUTVBZQLFOUJG-UHFFFAOYSA-N
XLogP5.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
The IUPAC name of 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate (CID 118620635) is 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate.
What is the SMILES notation for 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
The canonical SMILES for 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate is CC1=CCC2C(C1)c1c(O)cc(C(F)(F)C(=O)OCCCBr)cc1OC2(C)C.
What is the InChIKey of 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
The InChIKey is BIUTVBZQLFOUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2O4/c1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)28-20(15,2)3)21(23,24)19(26)27-8-4-7-22/h5,10-11,14-15,25H,4,6-9H2,1-3H3.
What are the key properties of 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate has a molecular weight of 459.33 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate is sourced from PubChem (CID 118620635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).