(1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

C21H20O5 — CID 11739634

IUPAC(1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIInChI=1S/C21H20O5/c1-11(2)3-4-12-16(22)6-5-13-20(12)23-9-15-14-7-18-19(25-10-24-18)8-17(14)26-21(13)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3/t15-,21-/m0/s1
InChIKeyQUNOVMVJDFPSOE-BTYIYWSLSA-N
MW352.39 g/mol
LogP4.24
Rot. Bonds2

About (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

(1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol (PubChem CID 11739634) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol.

Molecular Properties

Compound Name(1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
PubChem CID11739634
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIInChI=1S/C21H20O5/c1-11(2)3-4-12-16(22)6-5-13-20(12)23-9-15-14-7-18-19(25-10-24-18)8-17(14)26-21(13)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3/t15-,21-/m0/s1
InChIKeyQUNOVMVJDFPSOE-BTYIYWSLSA-N
XLogP4.24
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol?
The IUPAC name of (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol (CID 11739634) is (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol.
What is the SMILES notation for (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol?
The canonical SMILES for (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol is CC(C)=CCc1c(O)ccc2c1OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4.
What is the InChIKey of (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol?
The InChIKey is QUNOVMVJDFPSOE-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H20O5/c1-11(2)3-4-12-16(22)6-5-13-20(12)23-9-15-14-7-18-19(25-10-24-18)8-17(14)26-21(13)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol?
(1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol has a molecular weight of 352.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-17-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol is sourced from PubChem (CID 11739634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).