ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate

C24H28O5 — CID 98557867

IUPACethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2[C@H]3C/C(=C\C(=O)OCC)[C@H]4[C@@H]3C3C5[C@@H]([C@@H]6O[C@@H]6[C@H]54)[C@H]1[C@H]32
InChIInChI=1S/C24H28O5/c1-3-27-13(25)7-9-5-11-12-6-10(8-14(26)28-4-2)16-18(12)19-17(11)15(9)21-20(19)22(16)24-23(21)29-24/h7-8,11-12,15-24H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12+,15+,16-,17-,18-,19?,20?,21+,22+,23-,24+/m1/s1
InChIKeyPQZHGKNYSHTADS-LCXNEOGQSA-N
MW396.48 g/mol
LogP2.76
Rot. Bonds4

About ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate

ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate (PubChem CID 98557867) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate
PubChem CID98557867
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Nameethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2[C@H]3C/C(=C\C(=O)OCC)[C@H]4[C@@H]3C3C5[C@@H]([C@@H]6O[C@@H]6[C@H]54)[C@H]1[C@H]32
InChIInChI=1S/C24H28O5/c1-3-27-13(25)7-9-5-11-12-6-10(8-14(26)28-4-2)16-18(12)19-17(11)15(9)21-20(19)22(16)24-23(21)29-24/h7-8,11-12,15-24H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12+,15+,16-,17-,18-,19?,20?,21+,22+,23-,24+/m1/s1
InChIKeyPQZHGKNYSHTADS-LCXNEOGQSA-N
XLogP2.76
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate (CID 98557867) is ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate is CCOC(=O)/C=C1\C[C@H]2[C@H]3C/C(=C\C(=O)OCC)[C@H]4[C@@H]3C3C5[C@@H]([C@@H]6O[C@@H]6[C@H]54)[C@H]1[C@H]32.
What is the InChIKey of ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate?
The InChIKey is PQZHGKNYSHTADS-LCXNEOGQSA-N. The full InChI is InChI=1S/C24H28O5/c1-3-27-13(25)7-9-5-11-12-6-10(8-14(26)28-4-2)16-18(12)19-17(11)15(9)21-20(19)22(16)24-23(21)29-24/h7-8,11-12,15-24H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12+,15+,16-,17-,18-,19?,20?,21+,22+,23-,24+/m1/s1.
What are the key properties of ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate?
ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate has a molecular weight of 396.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate is sourced from PubChem (CID 98557867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).