[2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C27H27ClO6 — CID 25398534

About [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 25398534) has the molecular formula C27H27ClO6 and a molecular weight of 482.96 g/mol. Its IUPAC name is [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
• PubChem CID: 25398534
• Molecular Formula: C27H27ClO6
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.15
• IUPAC Name: [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
• SMILES: CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C27H27ClO6/c1-14(2)16-9-8-15(3)12-21(16)34-22(29)13-33-27(32)20-11-10-19-23(24(20)28)26(31)18-7-5-4-6-17(18)25(19)30/h4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3/t15-,16-,21-/m0/s1
• InChIKey: BBSXKAWCXXOBBW-QYWGDWMGSA-N
• XLogP: 5.28
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?

The IUPAC name of [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 25398534) is [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

What is the SMILES notation for [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?

The canonical SMILES for [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.

What is the InChIKey of [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?

The InChIKey is BBSXKAWCXXOBBW-QYWGDWMGSA-N. The full InChI is InChI=1S/C27H27ClO6/c1-14(2)16-9-8-15(3)12-21(16)34-22(29)13-33-27(32)20-11-10-19-23(24(20)28)26(31)18-7-5-4-6-17(18)25(19)30/h4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3/t15-,16-,21-/m0/s1.

What are the key properties of [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?

[2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 482.96 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 25398534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).