(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione

C24H23NO4 — CID 42506862

IUPAC(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
SMILESCc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)O2)CCC3
InChIInChI=1S/C24H23NO4/c1-13-11-20-22(16-5-4-6-17(16)24(27)29-20)23-21(13)18(26)12-19(28-23)14-7-9-15(10-8-14)25(2)3/h7-11,19H,4-6,12H2,1-3H3/t19-/m0/s1
InChIKeyZMYNQDCJYIIHHJ-IBGZPJMESA-N
MW389.45 g/mol
LogP4.36
Rot. Bonds2

About (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione

(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione (PubChem CID 42506862) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione.

Molecular Properties

Compound Name(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
PubChem CID42506862
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
SMILESCc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)O2)CCC3
InChIInChI=1S/C24H23NO4/c1-13-11-20-22(16-5-4-6-17(16)24(27)29-20)23-21(13)18(26)12-19(28-23)14-7-9-15(10-8-14)25(2)3/h7-11,19H,4-6,12H2,1-3H3/t19-/m0/s1
InChIKeyZMYNQDCJYIIHHJ-IBGZPJMESA-N
XLogP4.36
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
The IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione (CID 42506862) is (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione.
What is the SMILES notation for (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
The canonical SMILES for (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione is Cc1cc2oc(=O)c3c(c2c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)O2)CCC3.
What is the InChIKey of (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
The InChIKey is ZMYNQDCJYIIHHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23NO4/c1-13-11-20-22(16-5-4-6-17(16)24(27)29-20)23-21(13)18(26)12-19(28-23)14-7-9-15(10-8-14)25(2)3/h7-11,19H,4-6,12H2,1-3H3/t19-/m0/s1.
What are the key properties of (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione has a molecular weight of 389.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione is sourced from PubChem (CID 42506862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).