17-[(E)-4-hydroxy-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

C21H20O6 — CID 13292115

IUPAC17-[(E)-4-hydroxy-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
SMILESC/C(=C\Cc1c(O)ccc2c1OCC1c3cc4c(cc3OC21)OCO4)CO
InChIInChI=1S/C21H20O6/c1-11(8-22)2-3-12-16(23)5-4-13-20(12)24-9-15-14-6-18-19(26-10-25-18)7-17(14)27-21(13)15/h2,4-7,15,21-23H,3,8-10H2,1H3/b11-2+
InChIKeyWTAGIHGECXTWAX-BIIKFXOESA-N
MW368.39 g/mol
LogP3.21
Rot. Bonds3

About 17-[(E)-4-hydroxy-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

17-[(E)-4-hydroxy-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 13292115) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 17-[(E)-4-hydroxy-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 Name17-[(E)-4-hydroxy-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 CID13292115
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name17-[(E)-4-hydroxy-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
SMILESC/C(=C\Cc1c(O)ccc2c1OCC1c3cc4c(cc3OC21)OCO4)CO
InChIInChI=1S/C21H20O6/c1-11(8-22)2-3-12-16(23)5-4-13-20(12)24-9-15-14-6-18-19(26-10-25-18)7-17(14)27-21(13)15/h2,4-7,15,21-23H,3,8-10H2,1H3/b11-2+
InChIKeyWTAGIHGECXTWAX-BIIKFXOESA-N
XLogP3.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-[(E)-4-hydroxy-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 17-[(E)-4-hydroxy-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 17-[(E)-4-hydroxy-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 13292115) is 17-[(E)-4-hydroxy-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 17-[(E)-4-hydroxy-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 17-[(E)-4-hydroxy-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 C/C(=C\Cc1c(O)ccc2c1OCC1c3cc4c(cc3OC21)OCO4)CO.
What is the InChIKey of 17-[(E)-4-hydroxy-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 WTAGIHGECXTWAX-BIIKFXOESA-N. The full InChI is InChI=1S/C21H20O6/c1-11(8-22)2-3-12-16(23)5-4-13-20(12)24-9-15-14-6-18-19(26-10-25-18)7-17(14)27-21(13)15/h2,4-7,15,21-23H,3,8-10H2,1H3/b11-2+.
What are the key properties of 17-[(E)-4-hydroxy-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?
17-[(E)-4-hydroxy-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 368.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-4-hydroxy-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 13292115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).