[(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate

C23H31NO6 — CID 91749687

IUPAC[(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@]1(C)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(=C\C)C[C@@H]1C)C23
InChIInChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m0/s1
InChIKeyMGQIZYQQEVSTTF-RUQDDOQKSA-N
MW417.50 g/mol
LogP2.71
Rot. Bonds2

About [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate

[(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate (PubChem CID 91749687) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID91749687
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name[(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@]1(C)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(=C\C)C[C@@H]1C)C23
InChIInChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m0/s1
InChIKeyMGQIZYQQEVSTTF-RUQDDOQKSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.71
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate (CID 91749687) is [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@]1(C)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(=C\C)C[C@@H]1C)C23.
What is the InChIKey of [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is MGQIZYQQEVSTTF-RUQDDOQKSA-N. The full InChI is InChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m0/s1.
What are the key properties of [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate?
[(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 417.50 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,6S,7S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 91749687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).