4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene

C36H38O2 — CID 177405300

IUPAC4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)-c1c3ccccc3cc3cc4ccccc4c-2c13
InChIInChI=1S/C36H38O2/c1-3-5-7-13-19-37-32-23-30-31(24-33(32)38-20-14-8-6-4-2)36-29-18-12-10-16-26(29)22-27-21-25-15-9-11-17-28(25)35(30)34(27)36/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3
InChIKeyHQDFWHRBLLQNHH-UHFFFAOYSA-N
MW502.70 g/mol
LogP10.71
Rot. Bonds12

About 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene

4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene (PubChem CID 177405300) has the molecular formula C36H38O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene.

Molecular Properties

Compound Name4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
PubChem CID177405300
Molecular FormulaC36H38O2
Molecular Weight502.70 g/mol
Exact Mass502.29
IUPAC Name4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)-c1c3ccccc3cc3cc4ccccc4c-2c13
InChIInChI=1S/C36H38O2/c1-3-5-7-13-19-37-32-23-30-31(24-33(32)38-20-14-8-6-4-2)36-29-18-12-10-16-26(29)22-27-21-25-15-9-11-17-28(25)35(30)34(27)36/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3
InChIKeyHQDFWHRBLLQNHH-UHFFFAOYSA-N
XLogP10.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
The IUPAC name of 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene (CID 177405300) is 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene.
What is the SMILES notation for 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
The canonical SMILES for 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene is CCCCCCOc1cc2c(cc1OCCCCCC)-c1c3ccccc3cc3cc4ccccc4c-2c13.
What is the InChIKey of 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
The InChIKey is HQDFWHRBLLQNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O2/c1-3-5-7-13-19-37-32-23-30-31(24-33(32)38-20-14-8-6-4-2)36-29-18-12-10-16-26(29)22-27-21-25-15-9-11-17-28(25)35(30)34(27)36/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene has a molecular weight of 502.70 g/mol, XLogP of 10.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene is sourced from PubChem (CID 177405300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).