(6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol

C16H12F2O5 — CID 177117854

IUPAC(6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol
SMILESOc1ccc2c(c1)OC[C@@]1(O)[C@@H]2c2cc(O)c(O)cc2C1(F)F
InChIInChI=1S/C16H12F2O5/c17-16(18)10-5-12(21)11(20)4-9(10)14-8-2-1-7(19)3-13(8)23-6-15(14,16)22/h1-5,14,19-22H,6H2/t14-,15+/m0/s1
InChIKeyBDBPZWWZIWZVJT-LSDHHAIUSA-N
MW322.26 g/mol
LogP2.16
Rot. Bonds

About (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol

(6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol (PubChem CID 177117854) has the molecular formula C16H12F2O5 and a molecular weight of 322.26 g/mol. Its IUPAC name is (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol.

Molecular Properties

Compound Name(6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol
PubChem CID177117854
Molecular FormulaC16H12F2O5
Molecular Weight322.26 g/mol
Exact Mass322.07
IUPAC Name(6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol
SMILESOc1ccc2c(c1)OC[C@@]1(O)[C@@H]2c2cc(O)c(O)cc2C1(F)F
InChIInChI=1S/C16H12F2O5/c17-16(18)10-5-12(21)11(20)4-9(10)14-8-2-1-7(19)3-13(8)23-6-15(14,16)22/h1-5,14,19-22H,6H2/t14-,15+/m0/s1
InChIKeyBDBPZWWZIWZVJT-LSDHHAIUSA-N
XLogP2.16
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol?
The IUPAC name of (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol (CID 177117854) is (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol.
What is the SMILES notation for (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol?
The canonical SMILES for (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol is Oc1ccc2c(c1)OC[C@@]1(O)[C@@H]2c2cc(O)c(O)cc2C1(F)F.
What is the InChIKey of (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol?
The InChIKey is BDBPZWWZIWZVJT-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H12F2O5/c17-16(18)10-5-12(21)11(20)4-9(10)14-8-2-1-7(19)3-13(8)23-6-15(14,16)22/h1-5,14,19-22H,6H2/t14-,15+/m0/s1.
What are the key properties of (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol?
(6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol has a molecular weight of 322.26 g/mol, XLogP of 2.16, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11bR)-7,7-difluoro-6,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10-tetrol is sourced from PubChem (CID 177117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).