4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol

C23H28O4 — CID 90944454

IUPAC4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol
SMILESCc1c(C)c2c(c(C)c1O)CC1CCC(O2)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C23H28O4/c1-10-12(3)22-17(14(5)20(10)24)9-16-7-8-18(26-22)27-23-13(4)11(2)21(25)15(6)19(16)23/h16,18,24-25H,7-9H2,1-6H3
InChIKeyCJJBFVMEXKYKPH-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.17
Rot. Bonds

About 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol

4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol (PubChem CID 90944454) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol.

Molecular Properties

Compound Name4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol
PubChem CID90944454
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol
SMILESCc1c(C)c2c(c(C)c1O)CC1CCC(O2)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C23H28O4/c1-10-12(3)22-17(14(5)20(10)24)9-16-7-8-18(26-22)27-23-13(4)11(2)21(25)15(6)19(16)23/h16,18,24-25H,7-9H2,1-6H3
InChIKeyCJJBFVMEXKYKPH-UHFFFAOYSA-N
XLogP5.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol?
The IUPAC name of 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol (CID 90944454) is 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol.
What is the SMILES notation for 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol?
The canonical SMILES for 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol is Cc1c(C)c2c(c(C)c1O)CC1CCC(O2)Oc2c(C)c(C)c(O)c(C)c21.
What is the InChIKey of 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol?
The InChIKey is CJJBFVMEXKYKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-10-12(3)22-17(14(5)20(10)24)9-16-7-8-18(26-22)27-23-13(4)11(2)21(25)15(6)19(16)23/h16,18,24-25H,7-9H2,1-6H3.
What are the key properties of 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol?
4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol has a molecular weight of 368.47 g/mol, XLogP of 5.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,12,14,15-hexamethyl-2,17-dioxatetracyclo[8.7.2.03,8.011,16]nonadeca-3(8),4,6,11(16),12,14-hexaene-6,13-diol is sourced from PubChem (CID 90944454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).