(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

C18H16F2O3 — CID 11197931

IUPAC(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
SMILESOc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
InChIInChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKeyQJSMFUTULGSHNQ-ZOBUZTSGSA-N
MW318.32 g/mol
LogP4.36
Rot. Bonds1

About (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol (PubChem CID 11197931) has the molecular formula C18H16F2O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
PubChem CID11197931
Molecular FormulaC18H16F2O3
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
SMILESOc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
InChIInChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKeyQJSMFUTULGSHNQ-ZOBUZTSGSA-N
XLogP4.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
The IUPAC name of (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol (CID 11197931) is (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol.
What is the SMILES notation for (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
The canonical SMILES for (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol is Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
The InChIKey is QJSMFUTULGSHNQ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1.
What are the key properties of (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol has a molecular weight of 318.32 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol is sourced from PubChem (CID 11197931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).