methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate

C15H16O7 — CID 5281540

IUPACmethyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
SMILESC/C=C1/C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1
InChIKeyUEOKCUGZTJHPBW-AAKUPCIZSA-N
MW308.29 g/mol
LogP-0.11
Rot. Bonds1

About methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate

methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate (PubChem CID 5281540) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
PubChem CID5281540
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Namemethyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
SMILESC/C=C1/C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1
InChIKeyUEOKCUGZTJHPBW-AAKUPCIZSA-N
XLogP-0.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
The IUPAC name of methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate (CID 5281540) is methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate is C/C=C1/C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43.
What is the InChIKey of methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
The InChIKey is UEOKCUGZTJHPBW-AAKUPCIZSA-N. The full InChI is InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1.
What are the key properties of methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate has a molecular weight of 308.29 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate is sourced from PubChem (CID 5281540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).