(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol

C22H29NO7 — CID 70584689

IUPAC(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
SMILESCOc1ccc2c(c1)[C@]13CCN[C@H](C2)[C@]1(O)CC(C)(C)OC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25NO3.C4H4O4/c1-16(2)10-18(20)15-8-12-4-5-13(21-3)9-14(12)17(18,11-22-16)6-7-19-15;5-3(6)1-2-4(7)8/h4-5,9,15,19-20H,6-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17-,18-;/m1./s1
InChIKeyKABJSRNEVRETAJ-WFKUHYQBSA-N
MW419.47 g/mol
LogP1.49
Rot. Bonds3

About (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol

(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol (PubChem CID 70584689) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
PubChem CID70584689
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
SMILESCOc1ccc2c(c1)[C@]13CCN[C@H](C2)[C@]1(O)CC(C)(C)OC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25NO3.C4H4O4/c1-16(2)10-18(20)15-8-12-4-5-13(21-3)9-14(12)17(18,11-22-16)6-7-19-15;5-3(6)1-2-4(7)8/h4-5,9,15,19-20H,6-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17-,18-;/m1./s1
InChIKeyKABJSRNEVRETAJ-WFKUHYQBSA-N
XLogP1.49
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The IUPAC name of (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol (CID 70584689) is (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The canonical SMILES for (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol is COc1ccc2c(c1)[C@]13CCN[C@H](C2)[C@]1(O)CC(C)(C)OC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The InChIKey is KABJSRNEVRETAJ-WFKUHYQBSA-N. The full InChI is InChI=1S/C18H25NO3.C4H4O4/c1-16(2)10-18(20)15-8-12-4-5-13(21-3)9-14(12)17(18,11-22-16)6-7-19-15;5-3(6)1-2-4(7)8/h4-5,9,15,19-20H,6-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17-,18-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol has a molecular weight of 419.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol is sourced from PubChem (CID 70584689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).