5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C31H29NO6 — CID 142097997

IUPAC5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C/C(=O)c2cc4ccc(O)cc4oc2=O)c(=O)oc31
InChIInChI=1S/C31H29NO6/c1-30(2)9-11-32-12-10-31(3,4)25-26(32)22(30)15-19-13-18(28(35)38-27(19)25)6-8-23(34)21-14-17-5-7-20(33)16-24(17)37-29(21)36/h5-8,13-16,33H,9-12H2,1-4H3/b8-6+
InChIKeyZEFZDGZRQUJZKO-SOFGYWHQSA-N
MW511.57 g/mol
LogP5.67
Rot. Bonds3

About 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 142097997) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID142097997
Molecular FormulaC31H29NO6
Molecular Weight511.57 g/mol
Exact Mass511.20
IUPAC Name5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C/C(=O)c2cc4ccc(O)cc4oc2=O)c(=O)oc31
InChIInChI=1S/C31H29NO6/c1-30(2)9-11-32-12-10-31(3,4)25-26(32)22(30)15-19-13-18(28(35)38-27(19)25)6-8-23(34)21-14-17-5-7-20(33)16-24(17)37-29(21)36/h5-8,13-16,33H,9-12H2,1-4H3/b8-6+
InChIKeyZEFZDGZRQUJZKO-SOFGYWHQSA-N
XLogP5.67
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 142097997) is 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C/C(=O)c2cc4ccc(O)cc4oc2=O)c(=O)oc31.
What is the InChIKey of 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is ZEFZDGZRQUJZKO-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H29NO6/c1-30(2)9-11-32-12-10-31(3,4)25-26(32)22(30)15-19-13-18(28(35)38-27(19)25)6-8-23(34)21-14-17-5-7-20(33)16-24(17)37-29(21)36/h5-8,13-16,33H,9-12H2,1-4H3/b8-6+.
What are the key properties of 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 511.57 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 142097997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).