7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C21H36O6 — CID 21135154

IUPAC7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C21H36O6/c1-12-8-7-9-21(6)16(27-21)10-13(2)26-17(23)11-15(22)20(4,5)19(25)14(3)18(12)24/h12-16,18,22,24H,7-11H2,1-6H3
InChIKeyJOUPUKGLFRCOPL-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.63
Rot. Bonds

About 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 21135154) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID21135154
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C21H36O6/c1-12-8-7-9-21(6)16(27-21)10-13(2)26-17(23)11-15(22)20(4,5)19(25)14(3)18(12)24/h12-16,18,22,24H,7-11H2,1-6H3
InChIKeyJOUPUKGLFRCOPL-UHFFFAOYSA-N
XLogP2.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 21135154) is 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is JOUPUKGLFRCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-12-8-7-9-21(6)16(27-21)10-13(2)26-17(23)11-15(22)20(4,5)19(25)14(3)18(12)24/h12-16,18,22,24H,7-11H2,1-6H3.
What are the key properties of 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 384.51 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dihydroxy-3,8,8,10,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 21135154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).