(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid

C22H23FO4 — CID 110162005

IUPAC(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
SMILESC[C@@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H23FO4/c1-12-16(13-5-4-6-15(23)9-13)11-18-20(26-12)17-10-14(21(24)25)7-8-19(17)27-22(18,2)3/h4-10,12,16,18,20H,11H2,1-3H3,(H,24,25)/t12-,16-,18-,20+/m0/s1
InChIKeyWRDYIGCTMFKOFU-FAIHEYFBSA-N
MW370.42 g/mol
LogP4.94
Rot. Bonds2

About (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid

(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid (PubChem CID 110162005) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
PubChem CID110162005
Molecular FormulaC22H23FO4
Molecular Weight370.42 g/mol
Exact Mass370.16
IUPAC Name(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
SMILESC[C@@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H23FO4/c1-12-16(13-5-4-6-15(23)9-13)11-18-20(26-12)17-10-14(21(24)25)7-8-19(17)27-22(18,2)3/h4-10,12,16,18,20H,11H2,1-3H3,(H,24,25)/t12-,16-,18-,20+/m0/s1
InChIKeyWRDYIGCTMFKOFU-FAIHEYFBSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
The IUPAC name of (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid (CID 110162005) is (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid.
What is the SMILES notation for (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
The canonical SMILES for (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid is C[C@@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
The InChIKey is WRDYIGCTMFKOFU-FAIHEYFBSA-N. The full InChI is InChI=1S/C22H23FO4/c1-12-16(13-5-4-6-15(23)9-13)11-18-20(26-12)17-10-14(21(24)25)7-8-19(17)27-22(18,2)3/h4-10,12,16,18,20H,11H2,1-3H3,(H,24,25)/t12-,16-,18-,20+/m0/s1.
What are the key properties of (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid has a molecular weight of 370.42 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid is sourced from PubChem (CID 110162005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).