methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate

C24H20O6 — CID 42507181

IUPACmethyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1
InChIInChI=1S/C24H20O6/c1-12-10-19-21(15-4-3-5-16(15)24(27)30-19)22-20(12)17(25)11-18(29-22)13-6-8-14(9-7-13)23(26)28-2/h6-10,18H,3-5,11H2,1-2H3/t18-/m0/s1
InChIKeyKCPSFALEYUMKBA-SFHVURJKSA-N
MW404.42 g/mol
LogP4.08
Rot. Bonds2

About methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate

methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate (PubChem CID 42507181) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate
PubChem CID42507181
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Namemethyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1
InChIInChI=1S/C24H20O6/c1-12-10-19-21(15-4-3-5-16(15)24(27)30-19)22-20(12)17(25)11-18(29-22)13-6-8-14(9-7-13)23(26)28-2/h6-10,18H,3-5,11H2,1-2H3/t18-/m0/s1
InChIKeyKCPSFALEYUMKBA-SFHVURJKSA-N
XLogP4.08
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate (CID 42507181) is methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1.
What is the InChIKey of methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate?
The InChIKey is KCPSFALEYUMKBA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20O6/c1-12-10-19-21(15-4-3-5-16(15)24(27)30-19)22-20(12)17(25)11-18(29-22)13-6-8-14(9-7-13)23(26)28-2/h6-10,18H,3-5,11H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate?
methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate has a molecular weight of 404.42 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate is sourced from PubChem (CID 42507181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).