[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate

C35H40N2O10S2 — CID 139554698

IUPAC[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
SMILESCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(COC(=O)SC)(COC(=O)SC)c1cc(C(=O)/C(CCCC)=N/OC(C)=O)ccc1-2
InChIInChI=1S/C35H40N2O10S2/c1-7-9-11-29(36-46-21(3)38)31(40)23-13-15-25-26-16-14-24(32(41)30(12-10-8-2)37-47-22(4)39)18-28(26)35(27(25)17-23,19-44-33(42)48-5)20-45-34(43)49-6/h13-18H,7-12,19-20H2,1-6H3/b36-29+,37-30+
InChIKeyFUNBVCWPRHPFHM-CWUFWRKASA-N
MW712.84 g/mol
LogP7.54
Rot. Bonds16

About [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate

[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate (PubChem CID 139554698) has the molecular formula C35H40N2O10S2 and a molecular weight of 712.84 g/mol. Its IUPAC name is [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
PubChem CID139554698
Molecular FormulaC35H40N2O10S2
Molecular Weight712.84 g/mol
Exact Mass712.21
IUPAC Name[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
SMILESCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(COC(=O)SC)(COC(=O)SC)c1cc(C(=O)/C(CCCC)=N/OC(C)=O)ccc1-2
InChIInChI=1S/C35H40N2O10S2/c1-7-9-11-29(36-46-21(3)38)31(40)23-13-15-25-26-16-14-24(32(41)30(12-10-8-2)37-47-22(4)39)18-28(26)35(27(25)17-23,19-44-33(42)48-5)20-45-34(43)49-6/h13-18H,7-12,19-20H2,1-6H3/b36-29+,37-30+
InChIKeyFUNBVCWPRHPFHM-CWUFWRKASA-N
XLogP7.54
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554840
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 139554670
[(E)-[1-(9H-fluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786879
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate
CID 172983040
[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate
CID 134185675
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
CID 123309263

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate (CID 139554698) is [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate is CCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(COC(=O)SC)(COC(=O)SC)c1cc(C(=O)/C(CCCC)=N/OC(C)=O)ccc1-2.
What is the InChIKey of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?
The InChIKey is FUNBVCWPRHPFHM-CWUFWRKASA-N. The full InChI is InChI=1S/C35H40N2O10S2/c1-7-9-11-29(36-46-21(3)38)31(40)23-13-15-25-26-16-14-24(32(41)30(12-10-8-2)37-47-22(4)39)18-28(26)35(27(25)17-23,19-44-33(42)48-5)20-45-34(43)49-6/h13-18H,7-12,19-20H2,1-6H3/b36-29+,37-30+.
What are the key properties of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate has a molecular weight of 712.84 g/mol, XLogP of 7.54, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate is sourced from PubChem (CID 139554698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).