(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene

C15H19FO2 — CID 110145797

IUPAC(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cccc(F)c1OC2(C)C
InChIInChI=1S/C15H19FO2/c1-9-7-8-11-13(17-9)10-5-4-6-12(16)14(10)18-15(11,2)3/h4-6,9,11,13H,7-8H2,1-3H3/t9-,11-,13+/m0/s1
InChIKeyYJWOIWRJFNGUAZ-XHVZSJERSA-N
MW250.31 g/mol
LogP3.85
Rot. Bonds

About (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene

(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (PubChem CID 110145797) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.

Molecular Properties

Compound Name(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
PubChem CID110145797
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cccc(F)c1OC2(C)C
InChIInChI=1S/C15H19FO2/c1-9-7-8-11-13(17-9)10-5-4-6-12(16)14(10)18-15(11,2)3/h4-6,9,11,13H,7-8H2,1-3H3/t9-,11-,13+/m0/s1
InChIKeyYJWOIWRJFNGUAZ-XHVZSJERSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The IUPAC name of (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (CID 110145797) is (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.
What is the SMILES notation for (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The canonical SMILES for (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is C[C@H]1CC[C@H]2[C@H](O1)c1cccc(F)c1OC2(C)C.
What is the InChIKey of (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The InChIKey is YJWOIWRJFNGUAZ-XHVZSJERSA-N. The full InChI is InChI=1S/C15H19FO2/c1-9-7-8-11-13(17-9)10-5-4-6-12(16)14(10)18-15(11,2)3/h4-6,9,11,13H,7-8H2,1-3H3/t9-,11-,13+/m0/s1.
What are the key properties of (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene has a molecular weight of 250.31 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is sourced from PubChem (CID 110145797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).