tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate

C24H29ClO8 — CID 2753099

IUPACtetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate
SMILESCOC(=O)C1Cc2c(C)c3c(c(CCl)c2CC1C(=O)OC)CC(C(=O)OC)C(C(=O)OC)C3
InChIInChI=1S/C24H29ClO8/c1-11-12-6-16(21(26)30-2)18(23(28)32-4)8-14(12)20(10-25)15-9-19(24(29)33-5)17(7-13(11)15)22(27)31-3/h16-19H,6-10H2,1-5H3
InChIKeyUVSGDGDKCNUPQO-UHFFFAOYSA-N
MW480.94 g/mol
LogP2.09
Rot. Bonds5

About tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate

tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate (PubChem CID 2753099) has the molecular formula C24H29ClO8 and a molecular weight of 480.94 g/mol. Its IUPAC name is tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate
PubChem CID2753099
Molecular FormulaC24H29ClO8
Molecular Weight480.94 g/mol
Exact Mass480.16
IUPAC Nametetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate
SMILESCOC(=O)C1Cc2c(C)c3c(c(CCl)c2CC1C(=O)OC)CC(C(=O)OC)C(C(=O)OC)C3
InChIInChI=1S/C24H29ClO8/c1-11-12-6-16(21(26)30-2)18(23(28)32-4)8-14(12)20(10-25)15-9-19(24(29)33-5)17(7-13(11)15)22(27)31-3/h16-19H,6-10H2,1-5H3
InChIKeyUVSGDGDKCNUPQO-UHFFFAOYSA-N
XLogP2.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate?
The IUPAC name of tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate (CID 2753099) is tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate is COC(=O)C1Cc2c(C)c3c(c(CCl)c2CC1C(=O)OC)CC(C(=O)OC)C(C(=O)OC)C3.
What is the InChIKey of tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate?
The InChIKey is UVSGDGDKCNUPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO8/c1-11-12-6-16(21(26)30-2)18(23(28)32-4)8-14(12)20(10-25)15-9-19(24(29)33-5)17(7-13(11)15)22(27)31-3/h16-19H,6-10H2,1-5H3.
What are the key properties of tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate?
tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate has a molecular weight of 480.94 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 2753099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).