[4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate

C30H28O6 — CID 100810437

IUPAC[4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c(OC(=O)C3[C@@H]4CCCC[C@@H]34)ccc(OC(=O)C3[C@H]4CCCC[C@@H]34)c21
InChIInChI=1S/C30H28O6/c31-27-19-11-5-6-12-20(19)28(32)26-22(36-30(34)24-17-9-3-4-10-18(17)24)14-13-21(25(26)27)35-29(33)23-15-7-1-2-8-16(15)23/h5-6,11-18,23-24H,1-4,7-10H2/t15-,16-,17-,18+,24?/m1/s1
InChIKeyFUPVOQPJVDTFCY-AJTCGQHISA-N
MW484.55 g/mol
LogP5.15
Rot. Bonds4

About [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate

[4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 100810437) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Name[4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID100810437
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name[4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c(OC(=O)C3[C@@H]4CCCC[C@@H]34)ccc(OC(=O)C3[C@H]4CCCC[C@@H]34)c21
InChIInChI=1S/C30H28O6/c31-27-19-11-5-6-12-20(19)28(32)26-22(36-30(34)24-17-9-3-4-10-18(17)24)14-13-21(25(26)27)35-29(33)23-15-7-1-2-8-16(15)23/h5-6,11-18,23-24H,1-4,7-10H2/t15-,16-,17-,18+,24?/m1/s1
InChIKeyFUPVOQPJVDTFCY-AJTCGQHISA-N
XLogP5.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate 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 [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate (CID 100810437) is [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate is O=C1c2ccccc2C(=O)c2c(OC(=O)C3[C@@H]4CCCC[C@@H]34)ccc(OC(=O)C3[C@H]4CCCC[C@@H]34)c21.
What is the InChIKey of [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is FUPVOQPJVDTFCY-AJTCGQHISA-N. The full InChI is InChI=1S/C30H28O6/c31-27-19-11-5-6-12-20(19)28(32)26-22(36-30(34)24-17-9-3-4-10-18(17)24)14-13-21(25(26)27)35-29(33)23-15-7-1-2-8-16(15)23/h5-6,11-18,23-24H,1-4,7-10H2/t15-,16-,17-,18+,24?/m1/s1.
What are the key properties of [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
[4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]oxy-9,10-dioxoanthracen-1-yl] (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 100810437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).