(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate

C19H22O7 — CID 129151521

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate
SMILESC=C/C=C\C(\C=C\C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)=C/C
InChIInChI=1S/C19H22O7/c1-5-7-8-11(6-2)9-10-12(20)22-15-13-14(23-17(15)21)16-18(24-13)26-19(3,4)25-16/h5-10,13-16,18H,1H2,2-4H3/b8-7-,10-9+,11-6+
InChIKeyNZHHSFDSUODOCN-JPPHGTOGSA-N
MW362.38 g/mol
LogP1.94
Rot. Bonds5

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate (PubChem CID 129151521) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate
PubChem CID129151521
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate
SMILESC=C/C=C\C(\C=C\C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)=C/C
InChIInChI=1S/C19H22O7/c1-5-7-8-11(6-2)9-10-12(20)22-15-13-14(23-17(15)21)16-18(24-13)26-19(3,4)25-16/h5-10,13-16,18H,1H2,2-4H3/b8-7-,10-9+,11-6+
InChIKeyNZHHSFDSUODOCN-JPPHGTOGSA-N
XLogP1.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate (CID 129151521) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate is C=C/C=C\C(\C=C\C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)=C/C.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate?
The InChIKey is NZHHSFDSUODOCN-JPPHGTOGSA-N. The full InChI is InChI=1S/C19H22O7/c1-5-7-8-11(6-2)9-10-12(20)22-15-13-14(23-17(15)21)16-18(24-13)26-19(3,4)25-16/h5-10,13-16,18H,1H2,2-4H3/b8-7-,10-9+,11-6+.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate has a molecular weight of 362.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylideneocta-2,5,7-trienoate is sourced from PubChem (CID 129151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).