[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C46H65NO7S2 — CID 89336716

IUPAC[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C(C(=O)N3CCOCC3)C(=O)C(C)(C)C)S4)CC2)CC1
InChIInChI=1S/C46H65NO7S2/c1-28-6-10-30(11-7-28)32-14-18-34(19-15-32)43(50)53-36-22-23-37(54-44(51)35-20-16-33(17-21-35)31-12-8-29(2)9-13-31)40-39(36)55-45(56-40)38(41(48)46(3,4)5)42(49)47-24-26-52-27-25-47/h22-23,28-35H,6-21,24-27H2,1-5H3
InChIKeyHFENXGRMWZYDII-UHFFFAOYSA-N
MW808.16 g/mol
LogP10.65
Rot. Bonds8

About [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 89336716) has the molecular formula C46H65NO7S2 and a molecular weight of 808.16 g/mol. Its IUPAC name is [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID89336716
Molecular FormulaC46H65NO7S2
Molecular Weight808.16 g/mol
Exact Mass807.42
IUPAC Name[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C(C(=O)N3CCOCC3)C(=O)C(C)(C)C)S4)CC2)CC1
InChIInChI=1S/C46H65NO7S2/c1-28-6-10-30(11-7-28)32-14-18-34(19-15-32)43(50)53-36-22-23-37(54-44(51)35-20-16-33(17-21-35)31-12-8-29(2)9-13-31)40-39(36)55-45(56-40)38(41(48)46(3,4)5)42(49)47-24-26-52-27-25-47/h22-23,28-35H,6-21,24-27H2,1-5H3
InChIKeyHFENXGRMWZYDII-UHFFFAOYSA-N
XLogP10.65
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.16
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 89336716) is [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C(C(=O)N3CCOCC3)C(=O)C(C)(C)C)S4)CC2)CC1.
What is the InChIKey of [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is HFENXGRMWZYDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65NO7S2/c1-28-6-10-30(11-7-28)32-14-18-34(19-15-32)43(50)53-36-22-23-37(54-44(51)35-20-16-33(17-21-35)31-12-8-29(2)9-13-31)40-39(36)55-45(56-40)38(41(48)46(3,4)5)42(49)47-24-26-52-27-25-47/h22-23,28-35H,6-21,24-27H2,1-5H3.
What are the key properties of [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 808.16 g/mol, XLogP of 10.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89336716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).