[4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

C27H30N2O7S2 — CID 58445466

IUPAC[4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C)CC3)c3c2SC(=C2C(=O)NC(=O)NC2=O)S3)CC1
InChIInChI=1S/C27H30N2O7S2/c1-13-3-7-15(8-4-13)24(32)35-17-11-12-18(36-25(33)16-9-5-14(2)6-10-16)21-20(17)37-26(38-21)19-22(30)28-27(34)29-23(19)31/h11-16H,3-10H2,1-2H3,(H2,28,29,30,31,34)
InChIKeyYZXGPMASQFTQDN-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.93
Rot. Bonds4

About [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

[4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 58445466) has the molecular formula C27H30N2O7S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
PubChem CID58445466
Molecular FormulaC27H30N2O7S2
Molecular Weight558.68 g/mol
Exact Mass558.15
IUPAC Name[4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C)CC3)c3c2SC(=C2C(=O)NC(=O)NC2=O)S3)CC1
InChIInChI=1S/C27H30N2O7S2/c1-13-3-7-15(8-4-13)24(32)35-17-11-12-18(36-25(33)16-9-5-14(2)6-10-16)21-20(17)37-26(38-21)19-22(30)28-27(34)29-23(19)31/h11-16H,3-10H2,1-2H3,(H2,28,29,30,31,34)
InChIKeyYZXGPMASQFTQDN-UHFFFAOYSA-N
XLogP4.93
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (CID 58445466) is [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C)CC3)c3c2SC(=C2C(=O)NC(=O)NC2=O)S3)CC1.
What is the InChIKey of [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is YZXGPMASQFTQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S2/c1-13-3-7-15(8-4-13)24(32)35-17-11-12-18(36-25(33)16-9-5-14(2)6-10-16)21-20(17)37-26(38-21)19-22(30)28-27(34)29-23(19)31/h11-16H,3-10H2,1-2H3,(H2,28,29,30,31,34).
What are the key properties of [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
[4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58445466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).