ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate

C24H22O4 — CID 139091114

IUPACethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC=CC2=C(C)CC3=C(C(=O)c4ccccc4C3=O)[C@H]21
InChIInChI=1S/C24H22O4/c1-3-28-20(25)13-15-8-4-5-9-16-14(2)12-19-22(21(15)16)24(27)18-11-7-6-10-17(18)23(19)26/h5-7,9-11,13,21H,3-4,8,12H2,1-2H3/b15-13+/t21-/m0/s1
InChIKeyFLWDTPGRGALQFC-AXDNMFEOSA-N
MW374.44 g/mol
LogP4.54
Rot. Bonds2

About ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate

ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate (PubChem CID 139091114) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate
PubChem CID139091114
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Nameethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC=CC2=C(C)CC3=C(C(=O)c4ccccc4C3=O)[C@H]21
InChIInChI=1S/C24H22O4/c1-3-28-20(25)13-15-8-4-5-9-16-14(2)12-19-22(21(15)16)24(27)18-11-7-6-10-17(18)23(19)26/h5-7,9-11,13,21H,3-4,8,12H2,1-2H3/b15-13+/t21-/m0/s1
InChIKeyFLWDTPGRGALQFC-AXDNMFEOSA-N
XLogP4.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate (CID 139091114) is ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate is CCOC(=O)/C=C1\CCC=CC2=C(C)CC3=C(C(=O)c4ccccc4C3=O)[C@H]21.
What is the InChIKey of ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate?
The InChIKey is FLWDTPGRGALQFC-AXDNMFEOSA-N. The full InChI is InChI=1S/C24H22O4/c1-3-28-20(25)13-15-8-4-5-9-16-14(2)12-19-22(21(15)16)24(27)18-11-7-6-10-17(18)23(19)26/h5-7,9-11,13,21H,3-4,8,12H2,1-2H3/b15-13+/t21-/m0/s1.
What are the key properties of ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate?
ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate has a molecular weight of 374.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(13bS)-6-methyl-8,13-dioxo-2,3,7,13b-tetrahydrocyclohepta[a]anthracen-1-ylidene]acetate is sourced from PubChem (CID 139091114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).