(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione

C18H13ClO6 — CID 11653403

IUPAC(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione
SMILESC[C@]1(Cl)C(=O)c2cc(O)c3c(c2[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-3
InChIInChI=1S/C18H13ClO6/c1-18(19)16(24)7-5-9(21)12-10-6(3-2-4-8(10)20)14(22)13(12)11(7)15(23)17(18)25/h2-5,15,17,20-21,23,25H,1H3/t15-,17+,18+/m1/s1
InChIKeyWXDSJSLCLHLHSW-NJAFHUGGSA-N
MW360.75 g/mol
LogP1.90
Rot. Bonds

About (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione

(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione (PubChem CID 11653403) has the molecular formula C18H13ClO6 and a molecular weight of 360.75 g/mol. Its IUPAC name is (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione.

Molecular Properties

Compound Name(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione
PubChem CID11653403
Molecular FormulaC18H13ClO6
Molecular Weight360.75 g/mol
Exact Mass360.04
IUPAC Name(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione
SMILESC[C@]1(Cl)C(=O)c2cc(O)c3c(c2[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-3
InChIInChI=1S/C18H13ClO6/c1-18(19)16(24)7-5-9(21)12-10-6(3-2-4-8(10)20)14(22)13(12)11(7)15(23)17(18)25/h2-5,15,17,20-21,23,25H,1H3/t15-,17+,18+/m1/s1
InChIKeyWXDSJSLCLHLHSW-NJAFHUGGSA-N
XLogP1.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione?
The IUPAC name of (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione (CID 11653403) is (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione.
What is the SMILES notation for (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione?
The canonical SMILES for (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione is C[C@]1(Cl)C(=O)c2cc(O)c3c(c2[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-3.
What is the InChIKey of (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione?
The InChIKey is WXDSJSLCLHLHSW-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H13ClO6/c1-18(19)16(24)7-5-9(21)12-10-6(3-2-4-8(10)20)14(22)13(12)11(7)15(23)17(18)25/h2-5,15,17,20-21,23,25H,1H3/t15-,17+,18+/m1/s1.
What are the key properties of (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione?
(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione has a molecular weight of 360.75 g/mol, XLogP of 1.90, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione is sourced from PubChem (CID 11653403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).