4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene

C27H22O2 — CID 11773352

IUPAC4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
SMILESCc1cc2c3cc(C)c(C)cc3c3cc4cc5c(cc4cc3c2cc1C)OCO5
InChIInChI=1S/C27H22O2/c1-14-5-20-21-6-15(2)17(4)8-23(21)25-10-19-12-27-26(28-13-29-27)11-18(19)9-24(25)22(20)7-16(14)3/h5-12H,13H2,1-4H3
InChIKeyVPTAQIPGVGKMMG-UHFFFAOYSA-N
MW378.47 g/mol
LogP7.26
Rot. Bonds

About 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene

4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene (PubChem CID 11773352) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene.

Molecular Properties

Compound Name4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
PubChem CID11773352
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Name4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
SMILESCc1cc2c3cc(C)c(C)cc3c3cc4cc5c(cc4cc3c2cc1C)OCO5
InChIInChI=1S/C27H22O2/c1-14-5-20-21-6-15(2)17(4)8-23(21)25-10-19-12-27-26(28-13-29-27)11-18(19)9-24(25)22(20)7-16(14)3/h5-12H,13H2,1-4H3
InChIKeyVPTAQIPGVGKMMG-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene?
The IUPAC name of 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene (CID 11773352) is 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene.
What is the SMILES notation for 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene?
The canonical SMILES for 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene is Cc1cc2c3cc(C)c(C)cc3c3cc4cc5c(cc4cc3c2cc1C)OCO5.
What is the InChIKey of 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene?
The InChIKey is VPTAQIPGVGKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2/c1-14-5-20-21-6-15(2)17(4)8-23(21)25-10-19-12-27-26(28-13-29-27)11-18(19)9-24(25)22(20)7-16(14)3/h5-12H,13H2,1-4H3.
What are the key properties of 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene?
4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene has a molecular weight of 378.47 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene is sourced from PubChem (CID 11773352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).