[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

C28H34O6S2 — CID 58445477

IUPAC[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCC(=O)C(C(C)=O)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C28H34O6S2/c1-15-5-9-19(10-6-15)26(31)33-21-13-14-22(34-27(32)20-11-7-16(2)8-12-20)25-24(21)35-28(36-25)23(17(3)29)18(4)30/h13-16,19-20H,5-12H2,1-4H3
InChIKeyAXVXCGMMNJXDKP-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.74
Rot. Bonds6

About [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 58445477) has the molecular formula C28H34O6S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
PubChem CID58445477
Molecular FormulaC28H34O6S2
Molecular Weight530.71 g/mol
Exact Mass530.18
IUPAC Name[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCC(=O)C(C(C)=O)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C28H34O6S2/c1-15-5-9-19(10-6-15)26(31)33-21-13-14-22(34-27(32)20-11-7-16(2)8-12-20)25-24(21)35-28(36-25)23(17(3)29)18(4)30/h13-16,19-20H,5-12H2,1-4H3
InChIKeyAXVXCGMMNJXDKP-UHFFFAOYSA-N
XLogP6.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (CID 58445477) is [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is CC(=O)C(C(C)=O)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1.
What is the InChIKey of [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is AXVXCGMMNJXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6S2/c1-15-5-9-19(10-6-15)26(31)33-21-13-14-22(34-27(32)20-11-7-16(2)8-12-20)25-24(21)35-28(36-25)23(17(3)29)18(4)30/h13-16,19-20H,5-12H2,1-4H3.
What are the key properties of [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58445477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).