(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one

C15H12Cl2O2 — CID 11543891

IUPAC(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
SMILESO=C1C(Cl)=C2c3ccc(O)c(Cl)c3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C15H12Cl2O2/c16-12-9-6-15-4-3-7(5-15)14(19)13(17)11(15)8(9)1-2-10(12)18/h1-2,7,18H,3-6H2/t7-,15+/m1/s1
InChIKeyFWXBWNUVKXIRJE-MLXNANBUSA-N
MW295.16 g/mol
LogP3.92
Rot. Bonds

About (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one

(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one (PubChem CID 11543891) has the molecular formula C15H12Cl2O2 and a molecular weight of 295.16 g/mol. Its IUPAC name is (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one.

Molecular Properties

Compound Name(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
PubChem CID11543891
Molecular FormulaC15H12Cl2O2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
SMILESO=C1C(Cl)=C2c3ccc(O)c(Cl)c3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C15H12Cl2O2/c16-12-9-6-15-4-3-7(5-15)14(19)13(17)11(15)8(9)1-2-10(12)18/h1-2,7,18H,3-6H2/t7-,15+/m1/s1
InChIKeyFWXBWNUVKXIRJE-MLXNANBUSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one with MolForge

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Related Compounds

5,6-dichloro-7-hydroxy-9a-propyl-2,9-dihydro-1H-fluoren-3-one
CID 13613335
(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 11949349
(1S,12R)-4-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
CID 16726787
9a-butyl-8-chloro-4-ethyl-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 9923873
8-chloro-9a-ethyl-6-fluoro-7-hydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
CID 9965937
9a-butyl-8-chloro-6-fluoro-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 9966971
9a-butyl-8-chloro-6-fluoro-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 9969805
9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 10269790
4-bromo-8-chloro-9a-ethyl-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10269850
4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10273183
4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 10293600
4-bromo-8-chloro-6-fluoro-7-hydroxy-9a-methyl-2,9-dihydro-1H-fluoren-3-one
CID 23545778

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The IUPAC name of (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one (CID 11543891) is (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one.
What is the SMILES notation for (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The canonical SMILES for (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one is O=C1C(Cl)=C2c3ccc(O)c(Cl)c3C[C@@]23CC[C@@H]1C3.
What is the InChIKey of (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The InChIKey is FWXBWNUVKXIRJE-MLXNANBUSA-N. The full InChI is InChI=1S/C15H12Cl2O2/c16-12-9-6-15-4-3-7(5-15)14(19)13(17)11(15)8(9)1-2-10(12)18/h1-2,7,18H,3-6H2/t7-,15+/m1/s1.
What are the key properties of (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one has a molecular weight of 295.16 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one is sourced from PubChem (CID 11543891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).