5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene

C26H34O2 — CID 90371823

IUPAC5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene
SMILESCC1=CC2c3ccc4c(c3OC(C)(C)C2CC1)C1C=C(C)CCC1C(C)(C)O4
InChIInChI=1S/C26H34O2/c1-15-7-10-20-18(13-15)17-9-12-22-23(24(17)28-26(20,5)6)19-14-16(2)8-11-21(19)25(3,4)27-22/h9,12-14,18-21H,7-8,10-11H2,1-6H3
InChIKeyLGPCERSHSHZYMG-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.91
Rot. Bonds

About 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene

5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene (PubChem CID 90371823) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene.

Molecular Properties

Compound Name5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene
PubChem CID90371823
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene
SMILESCC1=CC2c3ccc4c(c3OC(C)(C)C2CC1)C1C=C(C)CCC1C(C)(C)O4
InChIInChI=1S/C26H34O2/c1-15-7-10-20-18(13-15)17-9-12-22-23(24(17)28-26(20,5)6)19-14-16(2)8-11-21(19)25(3,4)27-22/h9,12-14,18-21H,7-8,10-11H2,1-6H3
InChIKeyLGPCERSHSHZYMG-UHFFFAOYSA-N
XLogP6.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene?
The IUPAC name of 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene (CID 90371823) is 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene.
What is the SMILES notation for 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene?
The canonical SMILES for 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene is CC1=CC2c3ccc4c(c3OC(C)(C)C2CC1)C1C=C(C)CCC1C(C)(C)O4.
What is the InChIKey of 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene?
The InChIKey is LGPCERSHSHZYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-15-7-10-20-18(13-15)17-9-12-22-23(24(17)28-26(20,5)6)19-14-16(2)8-11-21(19)25(3,4)27-22/h9,12-14,18-21H,7-8,10-11H2,1-6H3.
What are the key properties of 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene?
5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene has a molecular weight of 378.56 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,9,17,21,21-hexamethyl-10,22-dioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),4,12,16-pentaene is sourced from PubChem (CID 90371823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).