10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol

C22H18O4 — CID 132777321

IUPAC10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
SMILESCOc1cccc2c1C1c3cccc(OC)c3C2c2c(O)ccc(O)c21
InChIInChI=1S/C22H18O4/c1-25-15-7-3-5-11-17(15)19-12-6-4-8-16(26-2)18(12)20(11)22-14(24)10-9-13(23)21(19)22/h3-10,19-20,23-24H,1-2H3
InChIKeyCWXAVCNLIZUPML-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.10
Rot. Bonds2

About 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol

10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol (PubChem CID 132777321) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol.

Molecular Properties

Compound Name10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
PubChem CID132777321
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
SMILESCOc1cccc2c1C1c3cccc(OC)c3C2c2c(O)ccc(O)c21
InChIInChI=1S/C22H18O4/c1-25-15-7-3-5-11-17(15)19-12-6-4-8-16(26-2)18(12)20(11)22-14(24)10-9-13(23)21(19)22/h3-10,19-20,23-24H,1-2H3
InChIKeyCWXAVCNLIZUPML-UHFFFAOYSA-N
XLogP4.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol?
The IUPAC name of 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol (CID 132777321) is 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol.
What is the SMILES notation for 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol?
The canonical SMILES for 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol is COc1cccc2c1C1c3cccc(OC)c3C2c2c(O)ccc(O)c21.
What is the InChIKey of 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol?
The InChIKey is CWXAVCNLIZUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-25-15-7-3-5-11-17(15)19-12-6-4-8-16(26-2)18(12)20(11)22-14(24)10-9-13(23)21(19)22/h3-10,19-20,23-24H,1-2H3.
What are the key properties of 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol?
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol has a molecular weight of 346.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol is sourced from PubChem (CID 132777321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).