5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol

C21H20O6 — CID 162950378

IUPAC5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol
SMILESCC1(C)CCc2c(O)cc3c(c2O1)C1Oc2cc4c(cc2C1CO3)OCO4
InChIInChI=1S/C21H20O6/c1-21(2)4-3-10-13(22)6-17-18(20(10)27-21)19-12(8-23-17)11-5-15-16(25-9-24-15)7-14(11)26-19/h5-7,12,19,22H,3-4,8-9H2,1-2H3
InChIKeyBNJPLSYAABGQMS-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.83
Rot. Bonds

About 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol

5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol (PubChem CID 162950378) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol.

Molecular Properties

Compound Name5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol
PubChem CID162950378
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol
SMILESCC1(C)CCc2c(O)cc3c(c2O1)C1Oc2cc4c(cc2C1CO3)OCO4
InChIInChI=1S/C21H20O6/c1-21(2)4-3-10-13(22)6-17-18(20(10)27-21)19-12(8-23-17)11-5-15-16(25-9-24-15)7-14(11)26-19/h5-7,12,19,22H,3-4,8-9H2,1-2H3
InChIKeyBNJPLSYAABGQMS-UHFFFAOYSA-N
XLogP3.83
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol?
The IUPAC name of 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol (CID 162950378) is 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol.
What is the SMILES notation for 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol?
The canonical SMILES for 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol is CC1(C)CCc2c(O)cc3c(c2O1)C1Oc2cc4c(cc2C1CO3)OCO4.
What is the InChIKey of 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol?
The InChIKey is BNJPLSYAABGQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2)4-3-10-13(22)6-17-18(20(10)27-21)19-12(8-23-17)11-5-15-16(25-9-24-15)7-14(11)26-19/h5-7,12,19,22H,3-4,8-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol?
5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol has a molecular weight of 368.39 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol is sourced from PubChem (CID 162950378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).