(7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate

C21H32O7 — CID 75048902

IUPAC(7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate
SMILESCC(=O)OCC1=CCCC2(C)OC2C(OC(C)=O)C(C(C)C)C(OC(C)=O)C1
InChIInChI=1S/C21H32O7/c1-12(2)18-17(26-14(4)23)10-16(11-25-13(3)22)8-7-9-21(6)20(28-21)19(18)27-15(5)24/h8,12,17-20H,7,9-11H2,1-6H3
InChIKeyUSLIXTLJRXGPBH-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.95
Rot. Bonds5

About (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate

(7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate (PubChem CID 75048902) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate.

Molecular Properties

Compound Name(7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate
PubChem CID75048902
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate
SMILESCC(=O)OCC1=CCCC2(C)OC2C(OC(C)=O)C(C(C)C)C(OC(C)=O)C1
InChIInChI=1S/C21H32O7/c1-12(2)18-17(26-14(4)23)10-16(11-25-13(3)22)8-7-9-21(6)20(28-21)19(18)27-15(5)24/h8,12,17-20H,7,9-11H2,1-6H3
InChIKeyUSLIXTLJRXGPBH-UHFFFAOYSA-N
XLogP2.95
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate?
The IUPAC name of (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate (CID 75048902) is (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate.
What is the SMILES notation for (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate?
The canonical SMILES for (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate is CC(=O)OCC1=CCCC2(C)OC2C(OC(C)=O)C(C(C)C)C(OC(C)=O)C1.
What is the InChIKey of (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate?
The InChIKey is USLIXTLJRXGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-12(2)18-17(26-14(4)23)10-16(11-25-13(3)22)8-7-9-21(6)20(28-21)19(18)27-15(5)24/h8,12,17-20H,7,9-11H2,1-6H3.
What are the key properties of (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate?
(7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate has a molecular weight of 396.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl)methyl acetate is sourced from PubChem (CID 75048902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).