[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate

C29H35NO8S2 — CID 88560516

IUPAC[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OC)CC3)c3c2SC(=C(C#N)C(=O)OC(C)C)S3)CC1
InChIInChI=1S/C29H35NO8S2/c1-16(2)36-28(33)21(15-30)29-39-24-22(37-26(31)17-5-9-19(34-3)10-6-17)13-14-23(25(24)40-29)38-27(32)18-7-11-20(35-4)12-8-18/h13-14,16-20H,5-12H2,1-4H3
InChIKeyVXYIPRXGLJLOJU-UHFFFAOYSA-N
MW589.73 g/mol
LogP5.79
Rot. Bonds8

About [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate

[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate (PubChem CID 88560516) has the molecular formula C29H35NO8S2 and a molecular weight of 589.73 g/mol. Its IUPAC name is [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
PubChem CID88560516
Molecular FormulaC29H35NO8S2
Molecular Weight589.73 g/mol
Exact Mass589.18
IUPAC Name[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OC)CC3)c3c2SC(=C(C#N)C(=O)OC(C)C)S3)CC1
InChIInChI=1S/C29H35NO8S2/c1-16(2)36-28(33)21(15-30)29-39-24-22(37-26(31)17-5-9-19(34-3)10-6-17)13-14-23(25(24)40-29)38-27(32)18-7-11-20(35-4)12-8-18/h13-14,16-20H,5-12H2,1-4H3
InChIKeyVXYIPRXGLJLOJU-UHFFFAOYSA-N
XLogP5.79
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate (CID 88560516) is [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OC)CC3)c3c2SC(=C(C#N)C(=O)OC(C)C)S3)CC1.
What is the InChIKey of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
The InChIKey is VXYIPRXGLJLOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO8S2/c1-16(2)36-28(33)21(15-30)29-39-24-22(37-26(31)17-5-9-19(34-3)10-6-17)13-14-23(25(24)40-29)38-27(32)18-7-11-20(35-4)12-8-18/h13-14,16-20H,5-12H2,1-4H3.
What are the key properties of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate has a molecular weight of 589.73 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 88560516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).