[(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C17H22F3NO3 — CID 72934356

IUPAC[(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(CCCC(F)(F)F)C[C@H]21
InChIInChI=1S/C17H22F3NO3/c1-23-12-3-4-13-14-8-21(6-2-5-17(18,19)20)9-16(14,10-22)11-24-15(13)7-12/h3-4,7,14,22H,2,5-6,8-11H2,1H3/t14-,16-/m1/s1
InChIKeyDQBWTPVYFQOULJ-GDBMZVCRSA-N
MW345.36 g/mol
LogP2.81
Rot. Bonds5

About [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72934356) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72934356
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name[(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(CCCC(F)(F)F)C[C@H]21
InChIInChI=1S/C17H22F3NO3/c1-23-12-3-4-13-14-8-21(6-2-5-17(18,19)20)9-16(14,10-22)11-24-15(13)7-12/h3-4,7,14,22H,2,5-6,8-11H2,1H3/t14-,16-/m1/s1
InChIKeyDQBWTPVYFQOULJ-GDBMZVCRSA-N
XLogP2.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72934356) is [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OC[C@]1(CO)CN(CCCC(F)(F)F)C[C@H]21.
What is the InChIKey of [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is DQBWTPVYFQOULJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-23-12-3-4-13-14-8-21(6-2-5-17(18,19)20)9-16(14,10-22)11-24-15(13)7-12/h3-4,7,14,22H,2,5-6,8-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 345.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-7-methoxy-2-(4,4,4-trifluorobutyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72934356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).