(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione

C24H15Cl3O8 — CID 162816315

IUPAC(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione
SMILESCOc1c(Cl)c(C(Cl)Cl)cc2ccc3c(c12)C(=O)c1c(O)c2c(c(O)c1C3=O)[C@](C)(OC)OC2=O
InChIInChI=1S/C24H15Cl3O8/c1-24(34-3)15-14(23(32)35-24)19(30)13-12(20(15)31)17(28)8-5-4-7-6-9(22(26)27)16(25)21(33-2)10(7)11(8)18(13)29/h4-6,22,30-31H,1-3H3/t24-/m1/s1
InChIKeySWCJMEFTOZERMB-XMMPIXPASA-N
MW537.74 g/mol
LogP5.15
Rot. Bonds3

About (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione

(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione (PubChem CID 162816315) has the molecular formula C24H15Cl3O8 and a molecular weight of 537.74 g/mol. Its IUPAC name is (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione.

Molecular Properties

Compound Name(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione
PubChem CID162816315
Molecular FormulaC24H15Cl3O8
Molecular Weight537.74 g/mol
Exact Mass535.98
IUPAC Name(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione
SMILESCOc1c(Cl)c(C(Cl)Cl)cc2ccc3c(c12)C(=O)c1c(O)c2c(c(O)c1C3=O)[C@](C)(OC)OC2=O
InChIInChI=1S/C24H15Cl3O8/c1-24(34-3)15-14(23(32)35-24)19(30)13-12(20(15)31)17(28)8-5-4-7-6-9(22(26)27)16(25)21(33-2)10(7)11(8)18(13)29/h4-6,22,30-31H,1-3H3/t24-/m1/s1
InChIKeySWCJMEFTOZERMB-XMMPIXPASA-N
XLogP5.15
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione with MolForge

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

Launch Full Analysis

Related Compounds

8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
CID 11175958
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one
CID 101097768
1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
CID 70603510
7-hydroxy-5,6-dimethoxyphenanthrene-1,4-dione
CID 86032430
1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione
CID 127029186
1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
CID 11749261
8,9-dichloro-6,11-dihydroxytetracene-5,12-dione
CID 19090660
2-chloro-1-hydroxybenzo[b]phenalen-7-one
CID 139691775
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
CID 155290613
3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
CID 156580626

Frequently Asked Questions

What is the IUPAC name of (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione?
The IUPAC name of (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione (CID 162816315) is (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione.
What is the SMILES notation for (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione?
The canonical SMILES for (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione is COc1c(Cl)c(C(Cl)Cl)cc2ccc3c(c12)C(=O)c1c(O)c2c(c(O)c1C3=O)[C@](C)(OC)OC2=O.
What is the InChIKey of (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione?
The InChIKey is SWCJMEFTOZERMB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H15Cl3O8/c1-24(34-3)15-14(23(32)35-24)19(30)13-12(20(15)31)17(28)8-5-4-7-6-9(22(26)27)16(25)21(33-2)10(7)11(8)18(13)29/h4-6,22,30-31H,1-3H3/t24-/m1/s1.
What are the key properties of (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione?
(6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione has a molecular weight of 537.74 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione is sourced from PubChem (CID 162816315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).