3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid

C27H22O6 — CID 138659481

IUPAC3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid
SMILESCOc1c2c(c(OC)c3c1C1c4ccccc4C3c3ccccc31)CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C27H22O6/c1-32-23-17-11-27(25(28)29,26(30)31)12-18(17)24(33-2)22-20-15-9-5-3-7-13(15)19(21(22)23)14-8-4-6-10-16(14)20/h3-10,19-20H,11-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyBSNDJLDAXHZJPA-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.95
Rot. Bonds4

About 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid

3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid (PubChem CID 138659481) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid.

Molecular Properties

Compound Name3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid
PubChem CID138659481
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid
SMILESCOc1c2c(c(OC)c3c1C1c4ccccc4C3c3ccccc31)CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C27H22O6/c1-32-23-17-11-27(25(28)29,26(30)31)12-18(17)24(33-2)22-20-15-9-5-3-7-13(15)19(21(22)23)14-8-4-6-10-16(14)20/h3-10,19-20H,11-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyBSNDJLDAXHZJPA-UHFFFAOYSA-N
XLogP3.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid?
The IUPAC name of 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid (CID 138659481) is 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid.
What is the SMILES notation for 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid?
The canonical SMILES for 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid is COc1c2c(c(OC)c3c1C1c4ccccc4C3c3ccccc31)CC(C(=O)O)(C(=O)O)C2.
What is the InChIKey of 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid?
The InChIKey is BSNDJLDAXHZJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6/c1-32-23-17-11-27(25(28)29,26(30)31)12-18(17)24(33-2)22-20-15-9-5-3-7-13(15)19(21(22)23)14-8-4-6-10-16(14)20/h3-10,19-20H,11-12H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid?
3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxyhexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4(8),9,12,14,16,18,20,22-nonaene-6,6-dicarboxylic acid is sourced from PubChem (CID 138659481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).