7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane

C26H40O6 — CID 91279475

IUPAC7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
SMILESCC.CC(O)C1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(O)CC43)C2CC(=O)O1
InChIInChI=1S/C24H34O6.C2H6/c1-12-21(27)4-3-5-22(13(2)25)30-23(28)11-19-16-7-6-14-8-15(26)9-17(14)18(16)10-20(19)24(12)29;1-2/h6-7,10,12-19,21-22,25-27H,3-5,8-9,11H2,1-2H3;1-2H3
InChIKeyREEZGPUAKGSYSS-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.19
Rot. Bonds1

About 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane

7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane (PubChem CID 91279475) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane.

Molecular Properties

Compound Name7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
PubChem CID91279475
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
SMILESCC.CC(O)C1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(O)CC43)C2CC(=O)O1
InChIInChI=1S/C24H34O6.C2H6/c1-12-21(27)4-3-5-22(13(2)25)30-23(28)11-19-16-7-6-14-8-15(26)9-17(14)18(16)10-20(19)24(12)29;1-2/h6-7,10,12-19,21-22,25-27H,3-5,8-9,11H2,1-2H3;1-2H3
InChIKeyREEZGPUAKGSYSS-UHFFFAOYSA-N
XLogP3.19
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane?
The IUPAC name of 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane (CID 91279475) is 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane.
What is the SMILES notation for 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane?
The canonical SMILES for 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane is CC.CC(O)C1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(O)CC43)C2CC(=O)O1.
What is the InChIKey of 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane?
The InChIKey is REEZGPUAKGSYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6.C2H6/c1-12-21(27)4-3-5-22(13(2)25)30-23(28)11-19-16-7-6-14-8-15(26)9-17(14)18(16)10-20(19)24(12)29;1-2/h6-7,10,12-19,21-22,25-27H,3-5,8-9,11H2,1-2H3;1-2H3.
What are the key properties of 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane?
7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane has a molecular weight of 448.60 g/mol, XLogP of 3.19, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane is sourced from PubChem (CID 91279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).