8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene

C44H56O4 — CID 132548308

IUPAC8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)=C=C=C=C=c1cc(OCCCCCC)c(OCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C44H56O4/c1-5-9-13-21-29-45-41-33-37-25-17-18-27-39-35-43(47-31-23-15-11-7-3)44(48-32-24-16-12-8-4)36-40(39)28-20-19-26-38(37)34-42(41)46-30-22-14-10-6-2/h33-36H,5-16,21-24,29-32H2,1-4H3
InChIKeyCRTXEFFDCZCXAB-UHFFFAOYSA-N
MW648.93 g/mol
LogP8.49
Rot. Bonds24

About 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene

8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene (PubChem CID 132548308) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene.

Molecular Properties

Compound Name8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
PubChem CID132548308
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)=C=C=C=C=c1cc(OCCCCCC)c(OCCCCCC)cc1=C=C=C=C=2
InChIInChI=1S/C44H56O4/c1-5-9-13-21-29-45-41-33-37-25-17-18-27-39-35-43(47-31-23-15-11-7-3)44(48-32-24-16-12-8-4)36-40(39)28-20-19-26-38(37)34-42(41)46-30-22-14-10-6-2/h33-36H,5-16,21-24,29-32H2,1-4H3
InChIKeyCRTXEFFDCZCXAB-UHFFFAOYSA-N
XLogP8.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The IUPAC name of 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene (CID 132548308) is 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene.
What is the SMILES notation for 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The canonical SMILES for 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene is CCCCCCOc1cc2c(cc1OCCCCCC)=C=C=C=C=c1cc(OCCCCCC)c(OCCCCCC)cc1=C=C=C=C=2.
What is the InChIKey of 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
The InChIKey is CRTXEFFDCZCXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O4/c1-5-9-13-21-29-45-41-33-37-25-17-18-27-39-35-43(47-31-23-15-11-7-3)44(48-32-24-16-12-8-4)36-40(39)28-20-19-26-38(37)34-42(41)46-30-22-14-10-6-2/h33-36H,5-16,21-24,29-32H2,1-4H3.
What are the key properties of 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene?
8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene has a molecular weight of 648.93 g/mol, XLogP of 8.49, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,18,19-tetrahexoxytricyclo[14.4.0.06,11]icosa-1,2,3,4,5,7,9,11,12,13,14,15,17,19-tetradecaene is sourced from PubChem (CID 132548308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).